(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide

C17H23BrN2O2 — CID 120788978

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC(c2ccc(Br)cc2)C2CCC2)O1
InChIInChI=1S/C17H23BrN2O2/c18-13-6-4-12(5-7-13)16(11-2-1-3-11)20-17(21)15-9-8-14(10-19)22-15/h4-7,11,14-16H,1-3,8-10,19H2,(H,20,21)/t14-,15+,16?/m1/s1
InChIKeyQHTHPKXCNQAKOC-YSPPHNQVSA-N
MW367.29 g/mol
LogP2.91
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide (PubChem CID 120788978) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide
PubChem CID120788978
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC(c2ccc(Br)cc2)C2CCC2)O1
InChIInChI=1S/C17H23BrN2O2/c18-13-6-4-12(5-7-13)16(11-2-1-3-11)20-17(21)15-9-8-14(10-19)22-15/h4-7,11,14-16H,1-3,8-10,19H2,(H,20,21)/t14-,15+,16?/m1/s1
InChIKeyQHTHPKXCNQAKOC-YSPPHNQVSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(3-chlorophenyl)-cyclohexylmethyl]oxolane-2-carboxamide
CID 120795524
(2S,5R)-5-(aminomethyl)-N-[cyclopropyl-(2-methylphenyl)methyl]oxolane-2-carboxamide
CID 120793016
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
(2S,5R)-5-(aminomethyl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]oxolane-2-carboxamide
CID 120784542
(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131
(2S,5R)-5-(aminomethyl)-N-(dicyclopropylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120785367
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
5-(aminomethyl)-N-[(1S)-1-pyridin-4-ylethyl]oxolane-2-carboxamide
CID 81410076
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]oxolane-2-carboxamide
CID 120784096
(2S,5R)-5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)oxolane-2-carboxamide
CID 120782948
(2S,5R)-5-(aminomethyl)-N-(3-phenylbutan-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120793755

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide (CID 120788978) is (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NC(c2ccc(Br)cc2)C2CCC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide?
The InChIKey is QHTHPKXCNQAKOC-YSPPHNQVSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c18-13-6-4-12(5-7-13)16(11-2-1-3-11)20-17(21)15-9-8-14(10-19)22-15/h4-7,11,14-16H,1-3,8-10,19H2,(H,20,21)/t14-,15+,16?/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide has a molecular weight of 367.29 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(4-bromophenyl)-cyclobutylmethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120788978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).