(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride

C16H30ClN3O3 — CID 120791401

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)NC(=O)C1CCCC(NC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl
InChIInChI=1S/C16H29N3O3.ClH/c1-10(2)18-15(20)11-4-3-5-12(8-11)19-16(21)14-7-6-13(9-17)22-14;/h10-14H,3-9,17H2,1-2H3,(H,18,20)(H,19,21);1H/t11?,12?,13-,14+;/m1./s1
InChIKeyHEGLORJYZRJZKH-ZDPRDUMNSA-N
MW347.89 g/mol
LogP1.11
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791401) has the molecular formula C16H30ClN3O3 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791401
Molecular FormulaC16H30ClN3O3
Molecular Weight347.89 g/mol
Exact Mass347.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride
SMILESCC(C)NC(=O)C1CCCC(NC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl
InChIInChI=1S/C16H29N3O3.ClH/c1-10(2)18-15(20)11-4-3-5-12(8-11)19-16(21)14-7-6-13(9-17)22-14;/h10-14H,3-9,17H2,1-2H3,(H,18,20)(H,19,21);1H/t11?,12?,13-,14+;/m1./s1
InChIKeyHEGLORJYZRJZKH-ZDPRDUMNSA-N
XLogP1.11
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-ethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120794013
(2S,5R)-5-(aminomethyl)-N-(3,5-dimethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120793763
(2S,5R)-5-(aminomethyl)-N-(1-cyclopentylethyl)oxolane-2-carboxamide;hydrochloride
CID 120792979
(2S,5R)-5-(aminomethyl)-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120793583
5-(aminomethyl)-N-(2-methyloxan-4-yl)oxolane-2-carboxamide
CID 114107782
5-(aminomethyl)-N-but-3-yn-2-yloxolane-2-carboxamide
CID 114417274
(2S,5R)-5-(aminomethyl)-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)oxolane-2-carboxamide;dihydrochloride
CID 120801529
5-(aminomethyl)-N-(thiolan-3-yl)oxolane-2-carboxamide
CID 103063003
(2S,5R)-5-(aminomethyl)-N-(1-piperidin-1-ylpropan-2-yl)oxolane-2-carboxamide
CID 120798240
(2S,5R)-5-(aminomethyl)-N-(4-butylcyclohexyl)oxolane-2-carboxamide;hydrochloride
CID 120789873
(2S,5R)-5-(aminomethyl)-N-(dicyclopropylmethyl)oxolane-2-carboxamide;hydrochloride
CID 120785367
(2S,3R)-2-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 104965374

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride (CID 120791401) is (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride is CC(C)NC(=O)C1CCCC(NC(=O)[C@@H]2CC[C@H](CN)O2)C1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is HEGLORJYZRJZKH-ZDPRDUMNSA-N. The full InChI is InChI=1S/C16H29N3O3.ClH/c1-10(2)18-15(20)11-4-3-5-12(8-11)19-16(21)14-7-6-13(9-17)22-14;/h10-14H,3-9,17H2,1-2H3,(H,18,20)(H,19,21);1H/t11?,12?,13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 347.89 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).