benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate

C15H22N2O2 — CID 175200641

IUPACbenzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
SMILESC=C[C@H](C)C(CCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-3-12(2)14(9-10-16)17-15(18)19-11-13-7-5-4-6-8-13/h3-8,12,14H,1,9-11,16H2,2H3,(H,17,18)/t12-,14?/m0/s1
InChIKeyCHYMXSWIWVIRRA-NBFOIZRFSA-N
MW262.35 g/mol
LogP2.45
Rot. Bonds7

About benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate

benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate (PubChem CID 175200641) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
PubChem CID175200641
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namebenzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
SMILESC=C[C@H](C)C(CCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O2/c1-3-12(2)14(9-10-16)17-15(18)19-11-13-7-5-4-6-8-13/h3-8,12,14H,1,9-11,16H2,2H3,(H,17,18)/t12-,14?/m0/s1
InChIKeyCHYMXSWIWVIRRA-NBFOIZRFSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
methyl 2-ethenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 101029645
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
CID 10913307
4-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 90135730
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate (CID 175200641) is benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate is C=C[C@H](C)C(CCN)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate?
The InChIKey is CHYMXSWIWVIRRA-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-12(2)14(9-10-16)17-15(18)19-11-13-7-5-4-6-8-13/h3-8,12,14H,1,9-11,16H2,2H3,(H,17,18)/t12-,14?/m0/s1.
What are the key properties of benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate?
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate has a molecular weight of 262.35 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate is sourced from PubChem (CID 175200641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).