N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide

C19H28N2O4 — CID 124852018

IUPACN-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide
SMILESCOc1coc(C(=O)NC[C@@H]2CCCN2CC2CCCCC2)cc1=O
InChIInChI=1S/C19H28N2O4/c1-24-18-13-25-17(10-16(18)22)19(23)20-11-15-8-5-9-21(15)12-14-6-3-2-4-7-14/h10,13-15H,2-9,11-12H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyUBQMFNDRIHAMIA-HNNXBMFYSA-N
MW348.44 g/mol
LogP2.42
Rot. Bonds6

About N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide

N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide (PubChem CID 124852018) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide
PubChem CID124852018
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC NameN-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide
SMILESCOc1coc(C(=O)NC[C@@H]2CCCN2CC2CCCCC2)cc1=O
InChIInChI=1S/C19H28N2O4/c1-24-18-13-25-17(10-16(18)22)19(23)20-11-15-8-5-9-21(15)12-14-6-3-2-4-7-14/h10,13-15H,2-9,11-12H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyUBQMFNDRIHAMIA-HNNXBMFYSA-N
XLogP2.42
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide?
The IUPAC name of N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide (CID 124852018) is N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide is COc1coc(C(=O)NC[C@@H]2CCCN2CC2CCCCC2)cc1=O.
What is the InChIKey of N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide?
The InChIKey is UBQMFNDRIHAMIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-24-18-13-25-17(10-16(18)22)19(23)20-11-15-8-5-9-21(15)12-14-6-3-2-4-7-14/h10,13-15H,2-9,11-12H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide?
N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-5-methoxy-4-oxopyran-2-carboxamide is sourced from PubChem (CID 124852018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).