benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate

C17H25NO3 — CID 10913307

IUPACbenzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
SMILESC=CC[C@H](O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-8-16(19)15(11-13(2)3)18-17(20)21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,19H,1,8,11-12H2,2-3H3,(H,18,20)/t15-,16+/m1/s1
InChIKeyHRCISPHAZROCDB-CVEARBPZSA-N
MW291.39 g/mol
LogP3.26
Rot. Bonds8

About benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate

benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate (PubChem CID 10913307) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
PubChem CID10913307
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate
SMILESC=CC[C@H](O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-8-16(19)15(11-13(2)3)18-17(20)21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,19H,1,8,11-12H2,2-3H3,(H,18,20)/t15-,16+/m1/s1
InChIKeyHRCISPHAZROCDB-CVEARBPZSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.26
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-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
methyl (4R,5S)-4-hydroxy-7-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)octanoate
CID 10760235
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
benzyl N-[(3S)-1-[cyclohexyl(methyl)amino]-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 22879556
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-(1-phenylhex-5-en-3-yl)carbamate
CID 11120434
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate (CID 10913307) is benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate is C=CC[C@H](O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate?
The InChIKey is HRCISPHAZROCDB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-8-16(19)15(11-13(2)3)18-17(20)21-12-14-9-6-5-7-10-14/h4-7,9-10,13,15-16,19H,1,8,11-12H2,2-3H3,(H,18,20)/t15-,16+/m1/s1.
What are the key properties of benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate?
benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R,5S)-5-hydroxy-2-methyloct-7-en-4-yl]carbamate is sourced from PubChem (CID 10913307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).