benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate

C24H27N3O5 — CID 10113964

IUPACbenzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate
SMILESCOc1ccc(C(C#N)NC(=O)[C@H]2CCC[C@H]2NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O5/c1-30-21-12-11-17(13-22(21)31-2)20(14-25)26-23(28)18-9-6-10-19(18)27-24(29)32-15-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-20H,6,9-10,15H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,20?/m0/s1
InChIKeyWWGMYFVDVQHCOC-ABZYKWASSA-N
MW437.50 g/mol
LogP3.48
Rot. Bonds8

About benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate

benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate (PubChem CID 10113964) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate
PubChem CID10113964
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namebenzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate
SMILESCOc1ccc(C(C#N)NC(=O)[C@H]2CCC[C@H]2NC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H27N3O5/c1-30-21-12-11-17(13-22(21)31-2)20(14-25)26-23(28)18-9-6-10-19(18)27-24(29)32-15-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-20H,6,9-10,15H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,20?/m0/s1
InChIKeyWWGMYFVDVQHCOC-ABZYKWASSA-N
XLogP3.48
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate (CID 10113964) is benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate is COc1ccc(C(C#N)NC(=O)[C@H]2CCC[C@H]2NC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate?
The InChIKey is WWGMYFVDVQHCOC-ABZYKWASSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-30-21-12-11-17(13-22(21)31-2)20(14-25)26-23(28)18-9-6-10-19(18)27-24(29)32-15-16-7-4-3-5-8-16/h3-5,7-8,11-13,18-20H,6,9-10,15H2,1-2H3,(H,26,28)(H,27,29)/t18-,19+,20?/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate?
benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-2-[[cyano-(3,4-dimethoxyphenyl)methyl]carbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 10113964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).