benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate

C24H28N4O7 — CID 162058670

IUPACbenzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(N)cc2[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H28N4O7/c1-24(2)21(29)20(15-11-16(25)18(28(32)33)12-19(15)35-24)26-22(30)17-9-6-10-27(17)23(31)34-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,17,20-21,29H,6,9-10,13,25H2,1-2H3,(H,26,30)/t17-,20+,21-/m0/s1
InChIKeyYZNKFHRAOCKECS-WMQCIHAUSA-N
MW484.51 g/mol
LogP2.67
Rot. Bonds5

About benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 162058670) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID162058670
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Namebenzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(N)cc2[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C24H28N4O7/c1-24(2)21(29)20(15-11-16(25)18(28(32)33)12-19(15)35-24)26-22(30)17-9-6-10-27(17)23(31)34-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,17,20-21,29H,6,9-10,13,25H2,1-2H3,(H,26,30)/t17-,20+,21-/m0/s1
InChIKeyYZNKFHRAOCKECS-WMQCIHAUSA-N
XLogP2.67
TPSA157.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67901107
(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 160640481
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl 2-(2-acetyl-3-oxobutanoyl)pyrrolidine-1-carboxylate
CID 59850464
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 57285820
benzyl 2-[(2-hydroxy-4-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4087511
benzyl (2S)-2-[[(3S)-1-(3,5-dinitrobenzoyl)oxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 139809483

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 162058670) is benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1(C)Oc2cc([N+](=O)[O-])c(N)cc2[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@@H]1O.
What is the InChIKey of benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YZNKFHRAOCKECS-WMQCIHAUSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-24(2)21(29)20(15-11-16(25)18(28(32)33)12-19(15)35-24)26-22(30)17-9-6-10-27(17)23(31)34-13-14-7-4-3-5-8-14/h3-5,7-8,11-12,17,20-21,29H,6,9-10,13,25H2,1-2H3,(H,26,30)/t17-,20+,21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162058670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).