(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide

C16H22N4O5 — CID 97014333

IUPAC(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
SMILESNC(=O)[C@H]1CC[C@H](CNC(=O)CCCNc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C16H22N4O5/c17-16(22)14-8-7-11(25-14)10-19-15(21)6-3-9-18-12-4-1-2-5-13(12)20(23)24/h1-2,4-5,11,14,18H,3,6-10H2,(H2,17,22)(H,19,21)/t11-,14-/m1/s1
InChIKeyVPZZTGPJNDAQLQ-BXUZGUMPSA-N
MW350.38 g/mol
LogP0.94
Rot. Bonds9

About (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide

(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide (PubChem CID 97014333) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
PubChem CID97014333
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide
SMILESNC(=O)[C@H]1CC[C@H](CNC(=O)CCCNc2ccccc2[N+](=O)[O-])O1
InChIInChI=1S/C16H22N4O5/c17-16(22)14-8-7-11(25-14)10-19-15(21)6-3-9-18-12-4-1-2-5-13(12)20(23)24/h1-2,4-5,11,14,18H,3,6-10H2,(H2,17,22)(H,19,21)/t11-,14-/m1/s1
InChIKeyVPZZTGPJNDAQLQ-BXUZGUMPSA-N
XLogP0.94
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
5-[(5-methyl-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380696
5-[(4-fluoro-2-nitroanilino)methyl]oxolane-2-carboxamide
CID 133380679
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
N-[(1-hydroxycyclopentyl)methyl]-3-(2-nitroanilino)propanamide
CID 111331433
N-[2-(aminomethyl)cyclohexyl]-3-(2-nitroanilino)propanamide;hydrochloride
CID 119609788
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46466120

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide?
The IUPAC name of (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide (CID 97014333) is (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide is NC(=O)[C@H]1CC[C@H](CNC(=O)CCCNc2ccccc2[N+](=O)[O-])O1.
What is the InChIKey of (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide?
The InChIKey is VPZZTGPJNDAQLQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H22N4O5/c17-16(22)14-8-7-11(25-14)10-19-15(21)6-3-9-18-12-4-1-2-5-13(12)20(23)24/h1-2,4-5,11,14,18H,3,6-10H2,(H2,17,22)(H,19,21)/t11-,14-/m1/s1.
What are the key properties of (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide?
(2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[4-(2-nitroanilino)butanoylamino]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 97014333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).