(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide

C16H23N3O4 — CID 120789646

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H23N3O4/c1-11(2)18(16(20)15-8-7-14(9-17)23-15)10-12-3-5-13(6-4-12)19(21)22/h3-6,11,14-15H,7-10,17H2,1-2H3/t14-,15+/m1/s1
InChIKeyFOEJWWHWVMHRBO-CABCVRRESA-N
MW321.38 g/mol
LogP1.84
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide (PubChem CID 120789646) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
PubChem CID120789646
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C16H23N3O4/c1-11(2)18(16(20)15-8-7-14(9-17)23-15)10-12-3-5-13(6-4-12)19(21)22/h3-6,11,14-15H,7-10,17H2,1-2H3/t14-,15+/m1/s1
InChIKeyFOEJWWHWVMHRBO-CABCVRRESA-N
XLogP1.84
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R)-5-(aminomethyl)-N-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120794830
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119302702
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolane-2-carboxamide
CID 120794534
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
CID 119302700
(2S,5R)-5-(aminomethyl)-N-(2-methyl-5-nitrophenyl)oxolane-2-carboxamide
CID 120782704
(2S,5R)-5-(aminomethyl)-N-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-N-propan-2-yloxolane-2-carboxamide;hydrochloride
CID 120789951
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
CID 120590125
(2S,5R)-5-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N-cyclopropyloxolane-2-carboxamide
CID 120786668
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 120794595
(2R)-2-amino-N-cyclopropyl-N-[(4-nitrophenyl)methyl]propanamide
CID 99704867
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
(2S,5R)-5-(aminomethyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120786862

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide (CID 120789646) is (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide is CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide?
The InChIKey is FOEJWWHWVMHRBO-CABCVRRESA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)18(16(20)15-8-7-14(9-17)23-15)10-12-3-5-13(6-4-12)19(21)22/h3-6,11,14-15H,7-10,17H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide is sourced from PubChem (CID 120789646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).