benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate

C24H28N2O5 — CID 67901107

IUPACbenzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(C)Oc2ccccc2C(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C24H28N2O5/c1-24(2)21(27)20(17-11-6-7-13-19(17)31-24)25-22(28)18-12-8-14-26(18)23(29)30-15-16-9-4-3-5-10-16/h3-7,9-11,13,18,20-21,27H,8,12,14-15H2,1-2H3,(H,25,28)/t18-,20?,21?/m0/s1
InChIKeyIQAOFLXDMSNARH-PELRDEGISA-N
MW424.50 g/mol
LogP3.18
Rot. Bonds4

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

benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 67901107) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID67901107
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namebenzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(C)Oc2ccccc2C(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1O
InChIInChI=1S/C24H28N2O5/c1-24(2)21(27)20(17-11-6-7-13-19(17)31-24)25-22(28)18-12-8-14-26(18)23(29)30-15-16-9-4-3-5-10-16/h3-7,9-11,13,18,20-21,27H,8,12,14-15H2,1-2H3,(H,25,28)/t18-,20?,21?/m0/s1
InChIKeyIQAOFLXDMSNARH-PELRDEGISA-N
XLogP3.18
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 162058670
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
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(3-fluorophenyl)methyl 2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamoyl]piperidine-1-carboxylate
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CID 58763318
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl (2S)-2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]carbamoyl]pyrrolidine-1-carboxylate
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benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 99652280
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 67901107) is benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate is CC1(C)Oc2ccccc2C(NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1O.
What is the InChIKey of benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IQAOFLXDMSNARH-PELRDEGISA-N. The full InChI is InChI=1S/C24H28N2O5/c1-24(2)21(27)20(17-11-6-7-13-19(17)31-24)25-22(28)18-12-8-14-26(18)23(29)30-15-16-9-4-3-5-10-16/h3-7,9-11,13,18,20-21,27H,8,12,14-15H2,1-2H3,(H,25,28)/t18-,20?,21?/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67901107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).