(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C16H23N3O4 — CID 97213864

IUPAC(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O4/c1-12(16(20)17-10-15-4-3-9-23-15)18(2)11-13-5-7-14(8-6-13)19(21)22/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15-/m0/s1
InChIKeyOLNJNXYFYDEDBS-WFASDCNBSA-N
MW321.38 g/mol
LogP1.71
Rot. Bonds7

About (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 97213864) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID97213864
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESC[C@@H](C(=O)NC[C@@H]1CCCO1)N(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23N3O4/c1-12(16(20)17-10-15-4-3-9-23-15)18(2)11-13-5-7-14(8-6-13)19(21)22/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15-/m0/s1
InChIKeyOLNJNXYFYDEDBS-WFASDCNBSA-N
XLogP1.71
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.71
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'}

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Related Compounds

(2S)-2-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 894829
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
2-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 122135677
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(oxolan-2-ylmethyl)propanamide
CID 133213494
(2R)-2-[methyl-[(2S)-2-phenylpropyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 129432264
2-[(4-nitrophenyl)methylsulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7334040
2-[benzyl(methyl)amino]-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7389968
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N-(oxolan-2-ylmethyl)propanamide
CID 71867396
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980
N-[(4-fluorophenyl)methyl]-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 19119950
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 97213864) is (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is C[C@@H](C(=O)NC[C@@H]1CCCO1)N(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is OLNJNXYFYDEDBS-WFASDCNBSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-12(16(20)17-10-15-4-3-9-23-15)18(2)11-13-5-7-14(8-6-13)19(21)22/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 321.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 97213864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).