(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C19H26N2O4 — CID 124703602

IUPAC(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C19H26N2O4/c22-14-9-15(20-10-14)18(23)21-11-19(6-2-1-3-7-19)13-4-5-16-17(8-13)25-12-24-16/h4-5,8,14-15,20,22H,1-3,6-7,9-12H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyQQTPPTFWWOSBGY-GJZGRUSLSA-N
MW346.43 g/mol
LogP1.46
Rot. Bonds4

About (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 124703602) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID124703602
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)[C@@H]1C[C@H](O)CN1
InChIInChI=1S/C19H26N2O4/c22-14-9-15(20-10-14)18(23)21-11-19(6-2-1-3-7-19)13-4-5-16-17(8-13)25-12-24-16/h4-5,8,14-15,20,22H,1-3,6-7,9-12H2,(H,21,23)/t14-,15-/m0/s1
InChIKeyQQTPPTFWWOSBGY-GJZGRUSLSA-N
XLogP1.46
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-4-hydroxy-N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 74230276
4-hydroxy-N-[[1-(4-propan-2-ylphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119780053
(2R,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125148120
4-hydroxy-N-[[1-(3-methoxyphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119780127
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119303787
4-hydroxy-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]pyrrolidine-2-carboxamide
CID 119805133
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]oxane-4-carboxamide
CID 51283146
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
4-hydroxy-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 119747052

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 124703602) is (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCCCC1)[C@@H]1C[C@H](O)CN1.
What is the InChIKey of (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is QQTPPTFWWOSBGY-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-14-9-15(20-10-14)18(23)21-11-19(6-2-1-3-7-19)13-4-5-16-17(8-13)25-12-24-16/h4-5,8,14-15,20,22H,1-3,6-7,9-12H2,(H,21,23)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 124703602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).