tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate

C21H31NO4 — CID 154946774

IUPACtert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/[C@@H]1CCC(OCc2ccccc2)CO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-16(22-20(23)26-21(2,3)4)10-11-18-12-13-19(15-25-18)24-14-17-8-6-5-7-9-17/h5-11,16,18-19H,12-15H2,1-4H3,(H,22,23)/b11-10+/t16-,18+,19?/m0/s1
InChIKeyRQODWDHNMLSASY-BGMRBXMRSA-N
MW361.48 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate (PubChem CID 154946774) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate
PubChem CID154946774
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/[C@@H]1CCC(OCc2ccccc2)CO1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-16(22-20(23)26-21(2,3)4)10-11-18-12-13-19(15-25-18)24-14-17-8-6-5-7-9-17/h5-11,16,18-19H,12-15H2,1-4H3,(H,22,23)/b11-10+/t16-,18+,19?/m0/s1
InChIKeyRQODWDHNMLSASY-BGMRBXMRSA-N
XLogP4.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
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tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
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tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
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(5S)-5-phenylmethoxyoxan-2-ol
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tert-butyl N-[4-amino-3-[benzyl(cyclopropyl)amino]butan-2-yl]carbamate
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[(5R)-5-phenylmethoxyoxan-2-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate (CID 154946774) is tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate is C[C@@H](/C=C/[C@@H]1CCC(OCc2ccccc2)CO1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate?
The InChIKey is RQODWDHNMLSASY-BGMRBXMRSA-N. The full InChI is InChI=1S/C21H31NO4/c1-16(22-20(23)26-21(2,3)4)10-11-18-12-13-19(15-25-18)24-14-17-8-6-5-7-9-17/h5-11,16,18-19H,12-15H2,1-4H3,(H,22,23)/b11-10+/t16-,18+,19?/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-[(2S)-5-phenylmethoxyoxan-2-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 154946774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).