(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate

C23H32N4O7 — CID 57040603

IUPAC(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C2CCCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H32N4O7/c1-23(2,3)34-21(29)25-13-11-17(14-25)24-20(28)19-6-4-5-12-26(19)22(30)33-15-16-7-9-18(10-8-16)27(31)32/h7-10,17,19H,4-6,11-15H2,1-3H3,(H,24,28)/t17-,19?/m0/s1
InChIKeyHZCVGZVHDVXADB-KKFHFHRHSA-N
MW476.53 g/mol
LogP3.21
Rot. Bonds5

About (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate

(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 57040603) has the molecular formula C23H32N4O7 and a molecular weight of 476.53 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID57040603
Molecular FormulaC23H32N4O7
Molecular Weight476.53 g/mol
Exact Mass476.23
IUPAC Name(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)C2CCCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C23H32N4O7/c1-23(2,3)34-21(29)25-13-11-17(14-25)24-20(28)19-6-4-5-12-26(19)22(30)33-15-16-7-9-18(10-8-16)27(31)32/h7-10,17,19H,4-6,11-15H2,1-3H3,(H,24,28)/t17-,19?/m0/s1
InChIKeyHZCVGZVHDVXADB-KKFHFHRHSA-N
XLogP3.21
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2R)-2-[[(3S)-1-(2,2,2-trifluoroacetyl)oxypyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 70100332
(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 70277002
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59044300
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
CID 139459619
tert-butyl (2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-2-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)carbamoyl]piperidine-1-carboxylate
CID 140576974
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl (3R)-3-[[[(2S)-1-(phenylmethoxycarbamoyl)azepane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 163429155
(4-nitrophenyl)methyl (2R,4S)-2-[(E)-3-[(3R)-3-[(4-nitrophenyl)methoxycarbonylamino]pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 151205906

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate (CID 57040603) is (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C2CCCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HZCVGZVHDVXADB-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H32N4O7/c1-23(2,3)34-21(29)25-13-11-17(14-25)24-20(28)19-6-4-5-12-26(19)22(30)33-15-16-7-9-18(10-8-16)27(31)32/h7-10,17,19H,4-6,11-15H2,1-3H3,(H,24,28)/t17-,19?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate?
(4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 57040603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).