4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C18H29N3O5 — CID 122023992

IUPAC4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NC2CCC(C(=O)O)CC2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H29N3O5/c1-12-10-21(11-15(12)16(22)20-6-8-26-9-7-20)18(25)19-14-4-2-13(3-5-14)17(23)24/h12-15H,2-11H2,1H3,(H,19,25)(H,23,24)/t12-,13?,14?,15-/m1/s1
InChIKeyPLWLSNCUJJWBTD-XSCHDIRWSA-N
MW367.45 g/mol
LogP0.77
Rot. Bonds3

About 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023992) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023992
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)NC2CCC(C(=O)O)CC2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H29N3O5/c1-12-10-21(11-15(12)16(22)20-6-8-26-9-7-20)18(25)19-14-4-2-13(3-5-14)17(23)24/h12-15H,2-11H2,1H3,(H,19,25)(H,23,24)/t12-,13?,14?,15-/m1/s1
InChIKeyPLWLSNCUJJWBTD-XSCHDIRWSA-N
XLogP0.77
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(4-methoxycarbonyl-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024211
4-[[3-(oxan-4-yl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023608
1-(oxan-4-ylcarbamoyl)piperidine-4-carboxylic acid
CID 43610485
4-[[2-(hydroxymethyl)morpholine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 81204653
3-[(2-methylmorpholine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030812
cis-(1R,3S)-3-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320203
4-methyl-1-[(1-propylpiperidin-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721477
N-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]morpholine-4-carboxamide
CID 110871493
N-cyclopropyl-1,4-oxazepane-4-carboxamide
CID 115597922
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
4-(1,4-oxazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63783007
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126827528

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122023992) is 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is C[C@@H]1CN(C(=O)NC2CCC(C(=O)O)CC2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PLWLSNCUJJWBTD-XSCHDIRWSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-12-10-21(11-15(12)16(22)20-6-8-26-9-7-20)18(25)19-14-4-2-13(3-5-14)17(23)24/h12-15H,2-11H2,1H3,(H,19,25)(H,23,24)/t12-,13?,14?,15-/m1/s1.
What are the key properties of 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).