N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride

C15H28ClN3O3 — CID 120943537

IUPACN-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESC[C@H](NC(=O)C1CCCCC1)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C15H27N3O3.ClH/c1-10(18-15(21)11-5-3-2-4-6-11)14(20)17-8-12-7-16-9-13(12)19;/h10-13,16,19H,2-9H2,1H3,(H,17,20)(H,18,21);1H/t10-,12?,13?;/m0./s1
InChIKeyCKHRQHBJSWDVPJ-NSPSATBFSA-N
MW333.86 g/mol
LogP0.19
Rot. Bonds5

About N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride

N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride (PubChem CID 120943537) has the molecular formula C15H28ClN3O3 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride
PubChem CID120943537
Molecular FormulaC15H28ClN3O3
Molecular Weight333.86 g/mol
Exact Mass333.18
IUPAC NameN-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride
SMILESC[C@H](NC(=O)C1CCCCC1)C(=O)NCC1CNCC1O.Cl
InChIInChI=1S/C15H27N3O3.ClH/c1-10(18-15(21)11-5-3-2-4-6-11)14(20)17-8-12-7-16-9-13(12)19;/h10-13,16,19H,2-9H2,1H3,(H,17,20)(H,18,21);1H/t10-,12?,13?;/m0./s1
InChIKeyCKHRQHBJSWDVPJ-NSPSATBFSA-N
XLogP0.19
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxopropyl]cyclohexanecarboxamide
CID 120946529
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(phenylcarbamoylamino)propanamide
CID 120945132
4-chloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120948849
3,3,3-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide;hydrochloride
CID 120946312
N-[(2S)-1-[2-(methylamino)propylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120832836
2,3-dichloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120947349
N-[1-(ethylamino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 43579241
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94216559
N-[(2R)-1-(methoxyamino)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 94646380
N-[(2S)-1-[[4-(methoxymethyl)piperidin-4-yl]methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120889512
1-butanoyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120947710
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120944419

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride (CID 120943537) is N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride is C[C@H](NC(=O)C1CCCCC1)C(=O)NCC1CNCC1O.Cl.
What is the InChIKey of N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is CKHRQHBJSWDVPJ-NSPSATBFSA-N. The full InChI is InChI=1S/C15H27N3O3.ClH/c1-10(18-15(21)11-5-3-2-4-6-11)14(20)17-8-12-7-16-9-13(12)19;/h10-13,16,19H,2-9H2,1H3,(H,17,20)(H,18,21);1H/t10-,12?,13?;/m0./s1.
What are the key properties of N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride?
N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 0.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 120943537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).