benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate

C21H29NO3 — CID 46884563

IUPACbenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3
InChIKeyTYIVCEKQVDRTNK-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.08
Rot. Bonds5

About benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate (PubChem CID 46884563) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
PubChem CID46884563
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namebenzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(CC1CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3
InChIKeyTYIVCEKQVDRTNK-UHFFFAOYSA-N
XLogP4.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate (CID 46884563) is benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(CC1CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
The InChIKey is TYIVCEKQVDRTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-17(23)22-14-8-13-21(22,15-18-9-4-2-5-10-18)20(24)25-16-19-11-6-3-7-12-19/h3,6-7,11-12,18H,2,4-5,8-10,13-16H2,1H3.
What are the key properties of benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).