tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate

C15H28ClNO3 — CID 87895736

IUPACtert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate
SMILESC=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H](O)CCl
InChIInChI=1S/C15H28ClNO3/c1-6-7-8-12(2)9-10-17(13(18)11-16)14(19)20-15(3,4)5/h6,12-13,18H,1,7-11H2,2-5H3/t12-,13-/m0/s1
InChIKeyZSWYQLRKVWJKLE-STQMWFEESA-N
MW305.85 g/mol
LogP3.77
Rot. Bonds8

About tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate

tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate (PubChem CID 87895736) has the molecular formula C15H28ClNO3 and a molecular weight of 305.85 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate
PubChem CID87895736
Molecular FormulaC15H28ClNO3
Molecular Weight305.85 g/mol
Exact Mass305.18
IUPAC Nametert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate
SMILESC=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H](O)CCl
InChIInChI=1S/C15H28ClNO3/c1-6-7-8-12(2)9-10-17(13(18)11-16)14(19)20-15(3,4)5/h6,12-13,18H,1,7-11H2,2-5H3/t12-,13-/m0/s1
InChIKeyZSWYQLRKVWJKLE-STQMWFEESA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10355020
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2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
CID 87490403
tert-butyl N-(1-chloro-5-methyl-2-oxonon-8-en-3-yl)carbamate
CID 87490399
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
tert-butyl N-[(3R)-4-hydroxy-3-methylbutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88904676
tert-butyl N-(2-hydroxypropyl)-N-pentan-2-ylcarbamate
CID 162438546
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
CID 102278228
tert-butyl N-[2-(hex-5-en-2-ylamino)ethyl]-N-(2-methoxyethyl)carbamate
CID 104583664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate (CID 87895736) is tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate is C=CCC[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H](O)CCl.
What is the InChIKey of tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate?
The InChIKey is ZSWYQLRKVWJKLE-STQMWFEESA-N. The full InChI is InChI=1S/C15H28ClNO3/c1-6-7-8-12(2)9-10-17(13(18)11-16)14(19)20-15(3,4)5/h6,12-13,18H,1,7-11H2,2-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate?
tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate has a molecular weight of 305.85 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-chloro-1-hydroxyethyl]-N-[(3S)-3-methylhept-6-enyl]carbamate is sourced from PubChem (CID 87895736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).