tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C20H34ClN2O5P — CID 118910781

IUPACtert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCOC1(P)COC2C1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C[C@H]2Cl
InChIInChI=1S/C20H34ClN2O5P/c1-19(2,3)28-18(25)22-14(12-8-6-5-7-9-12)17(24)23-10-13(21)15-16(23)20(29,26-4)11-27-15/h12-16H,5-11,29H2,1-4H3,(H,22,25)/t13-,14+,15?,16?,20?/m1/s1
InChIKeyGIAKWHLDGKWOBG-JCONSIOESA-N
MW448.93 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 118910781) has the molecular formula C20H34ClN2O5P and a molecular weight of 448.93 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID118910781
Molecular FormulaC20H34ClN2O5P
Molecular Weight448.93 g/mol
Exact Mass448.19
IUPAC Nametert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCOC1(P)COC2C1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C[C@H]2Cl
InChIInChI=1S/C20H34ClN2O5P/c1-19(2,3)28-18(25)22-14(12-8-6-5-7-9-12)17(24)23-10-13(21)15-16(23)20(29,26-4)11-27-15/h12-16H,5-11,29H2,1-4H3,(H,22,25)/t13-,14+,15?,16?,20?/m1/s1
InChIKeyGIAKWHLDGKWOBG-JCONSIOESA-N
XLogP2.89
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 167547501
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
4-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-methylpiperazine-1-carboxylic acid
CID 175258261
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
chloromethyl 2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 165440604
tert-butyl N-[1-cyclobutyl-2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]carbamate
CID 67772156
tert-butyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 62666468
1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(cyclopropanecarbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-6-carboxylic acid
CID 67280654
tert-butyl N-[1-cyclobutyl-2-(2-ethyl-1,4-oxazepan-4-yl)-2-oxoethyl]carbamate
CID 154760750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 118910781) is tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate is COC1(P)COC2C1N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C[C@H]2Cl.
What is the InChIKey of tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is GIAKWHLDGKWOBG-JCONSIOESA-N. The full InChI is InChI=1S/C20H34ClN2O5P/c1-19(2,3)28-18(25)22-14(12-8-6-5-7-9-12)17(24)23-10-13(21)15-16(23)20(29,26-4)11-27-15/h12-16H,5-11,29H2,1-4H3,(H,22,25)/t13-,14+,15?,16?,20?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 448.93 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(6R)-6-chloro-3-methoxy-3-phosphanyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 118910781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).