(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride

C16H30ClN3O3 — CID 120791439

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)CC2CCCCC2)O1
InChIInChI=1S/C16H29N3O3.ClH/c17-11-13-6-7-14(22-13)16(21)19-9-8-18-15(20)10-12-4-2-1-3-5-12;/h12-14H,1-11,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1
InChIKeyUVYDMZFBRSLINB-DFQHDRSWSA-N
MW347.89 g/mol
LogP1.12
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791439) has the molecular formula C16H30ClN3O3 and a molecular weight of 347.89 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791439
Molecular FormulaC16H30ClN3O3
Molecular Weight347.89 g/mol
Exact Mass347.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)CC2CCCCC2)O1
InChIInChI=1S/C16H29N3O3.ClH/c17-11-13-6-7-14(22-13)16(21)19-9-8-18-15(20)10-12-4-2-1-3-5-12;/h12-14H,1-11,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1
InChIKeyUVYDMZFBRSLINB-DFQHDRSWSA-N
XLogP1.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(cyclohexylmethyl)oxolane-2-carboxamide
CID 120782860
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylcyclohexyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120793047
(2S,5R)-5-(aminomethyl)-N-(2-cyclohexyl-2-hydroxyethyl)oxolane-2-carboxamide;hydrochloride
CID 120788183
(2S,5R)-5-(aminomethyl)-N-[3-(azepan-1-yl)-3-oxopropyl]oxolane-2-carboxamide
CID 120790948
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
3-amino-N-[2-[(2-cyclohexylacetyl)amino]ethyl]propanamide
CID 119313805
(2S,5R)-5-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxolane-2-carboxamide
CID 120790364
(2S,5R)-5-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798205
(2S,5R)-5-(aminomethyl)-N-(oxan-2-ylmethyl)oxolane-2-carboxamide
CID 120789270
(2S,5R)-5-(aminomethyl)-N-[(1-methylcyclobutyl)methyl]oxolane-2-carboxamide
CID 120794770
(2S,5R)-5-(aminomethyl)-N-(2-tert-butylsulfinylethyl)oxolane-2-carboxamide;hydrochloride
CID 120793223
(2S,5R)-5-(aminomethyl)-N-[2-[(4-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120789131

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride (CID 120791439) is (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCCNC(=O)CC2CCCCC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is UVYDMZFBRSLINB-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H29N3O3.ClH/c17-11-13-6-7-14(22-13)16(21)19-9-8-18-15(20)10-12-4-2-1-3-5-12;/h12-14H,1-11,17H2,(H,18,20)(H,19,21);1H/t13-,14+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 347.89 g/mol, XLogP of 1.12, 7 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-[2-[(2-cyclohexylacetyl)amino]ethyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).