(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate

C14H17N3O6 — CID 54172781

IUPAC(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
SMILESC[C@@H](CO)[C@H]1NC(=O)[C@@H]1NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-8(6-18)11-12(13(19)15-11)16-14(20)23-7-9-2-4-10(5-3-9)17(21)22/h2-5,8,11-12,18H,6-7H2,1H3,(H,15,19)(H,16,20)/t8-,11+,12+/m0/s1
InChIKeyOWENARZSQQLSKO-XXILOJSOSA-N
MW323.31 g/mol
LogP0.32
Rot. Bonds6

About (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate

(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate (PubChem CID 54172781) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
PubChem CID54172781
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
SMILESC[C@@H](CO)[C@H]1NC(=O)[C@@H]1NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6/c1-8(6-18)11-12(13(19)15-11)16-14(20)23-7-9-2-4-10(5-3-9)17(21)22/h2-5,8,11-12,18H,6-7H2,1H3,(H,15,19)(H,16,20)/t8-,11+,12+/m0/s1
InChIKeyOWENARZSQQLSKO-XXILOJSOSA-N
XLogP0.32
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-[(1R,3R,4S)-3-propan-2-yl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 162785494
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid
CID 173427537
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate (CID 54172781) is (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate is C[C@@H](CO)[C@H]1NC(=O)[C@@H]1NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate?
The InChIKey is OWENARZSQQLSKO-XXILOJSOSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-8(6-18)11-12(13(19)15-11)16-14(20)23-7-9-2-4-10(5-3-9)17(21)22/h2-5,8,11-12,18H,6-7H2,1H3,(H,15,19)(H,16,20)/t8-,11+,12+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate?
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate has a molecular weight of 323.31 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 54172781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).