benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate

C26H30N2O7 — CID 177448010

IUPACbenzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate
SMILESCC1(C)O[C@H]2O[C@H](/C=C\CNC(=O)OCc3ccccc3)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H30N2O7/c1-26(2)34-22-21(28-25(30)32-17-19-12-7-4-8-13-19)20(33-23(22)35-26)14-9-15-27-24(29)31-16-18-10-5-3-6-11-18/h3-14,20-23H,15-17H2,1-2H3,(H,27,29)(H,28,30)/b14-9-/t20-,21+,22-,23-/m1/s1
InChIKeyHSFNYPGXAXXZNO-NIJJQSDJSA-N
MW482.53 g/mol
LogP3.64
Rot. Bonds8

About benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate

benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate (PubChem CID 177448010) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate
PubChem CID177448010
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Namebenzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate
SMILESCC1(C)O[C@H]2O[C@H](/C=C\CNC(=O)OCc3ccccc3)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C26H30N2O7/c1-26(2)34-22-21(28-25(30)32-17-19-12-7-4-8-13-19)20(33-23(22)35-26)14-9-15-27-24(29)31-16-18-10-5-3-6-11-18/h3-14,20-23H,15-17H2,1-2H3,(H,27,29)(H,28,30)/b14-9-/t20-,21+,22-,23-/m1/s1
InChIKeyHSFNYPGXAXXZNO-NIJJQSDJSA-N
XLogP3.64
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(Z)-undec-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 122202441
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(E)-1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-en-1-one
CID 10052794
(3aR,5S,6R,6aR)-2,2-dimethyl-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylic acid
CID 102394748
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191
benzyl N-[4-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]phenyl]carbamate
CID 22861306
benzyl N-[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
CID 76833271
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate (CID 177448010) is benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate is CC1(C)O[C@H]2O[C@H](/C=C\CNC(=O)OCc3ccccc3)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate?
The InChIKey is HSFNYPGXAXXZNO-NIJJQSDJSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-26(2)34-22-21(28-25(30)32-17-19-12-7-4-8-13-19)20(33-23(22)35-26)14-9-15-27-24(29)31-16-18-10-5-3-6-11-18/h3-14,20-23H,15-17H2,1-2H3,(H,27,29)(H,28,30)/b14-9-/t20-,21+,22-,23-/m1/s1.
What are the key properties of benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate?
benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate has a molecular weight of 482.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 177448010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).