(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

C17H30ClN3O4 — CID 127021206

IUPAC(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)C1(N2CCC[C@H]2C(=O)NC2CCOCC2)CCOCC1.Cl
InChIInChI=1S/C17H29N3O4.ClH/c1-18-16(22)17(6-11-24-12-7-17)20-8-2-3-14(20)15(21)19-13-4-9-23-10-5-13;/h13-14H,2-12H2,1H3,(H,18,22)(H,19,21);1H/t14-;/m0./s1
InChIKeyTVEYFAQJVNVTEZ-UQKRIMTDSA-N
MW375.90 g/mol
LogP0.46
Rot. Bonds4

About (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 127021206) has the molecular formula C17H30ClN3O4 and a molecular weight of 375.90 g/mol. Its IUPAC name is (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID127021206
Molecular FormulaC17H30ClN3O4
Molecular Weight375.90 g/mol
Exact Mass375.19
IUPAC Name(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCNC(=O)C1(N2CCC[C@H]2C(=O)NC2CCOCC2)CCOCC1.Cl
InChIInChI=1S/C17H29N3O4.ClH/c1-18-16(22)17(6-11-24-12-7-17)20-8-2-3-14(20)15(21)19-13-4-9-23-10-5-13;/h13-14H,2-12H2,1H3,(H,18,22)(H,19,21);1H/t14-;/m0./s1
InChIKeyTVEYFAQJVNVTEZ-UQKRIMTDSA-N
XLogP0.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-1-[4-(methylcarbamoyl)oxan-4-yl]pyrrolidine-2-carboxamide
CID 75411528
(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 75411537
(2S)-N-(2-methoxyethyl)-1-[4-(methylcarbamoyl)oxan-4-yl]pyrrolidine-2-carboxamide
CID 75411531
(2S)-N-ethyl-1-[4-(methylcarbamoyl)oxan-4-yl]pyrrolidine-2-carboxamide
CID 75411524
(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 75411525
(2S)-N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(methylcarbamoyl)oxan-4-yl]pyrrolidine-2-carboxamide
CID 75411535
(2S)-N-cyclohexyl-1-[4-(methylcarbamoyl)oxan-4-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 127021217
N-[[4-(dimethylamino)oxan-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide;dihydrochloride
CID 120352389
N-[[4-(dimethylamino)oxan-4-yl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 120352390
4,4-difluoro-N-[(4-piperidin-1-yloxan-4-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120352423
4,4-difluoro-N-[(4-piperidin-1-yloxan-4-yl)methyl]pyrrolidine-2-carboxamide
CID 120352424
[(2R,4S)-4-fluoropyrrolidin-2-yl]-[4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 126780795

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 127021206) is (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is CNC(=O)C1(N2CCC[C@H]2C(=O)NC2CCOCC2)CCOCC1.Cl.
What is the InChIKey of (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is TVEYFAQJVNVTEZ-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H29N3O4.ClH/c1-18-16(22)17(6-11-24-12-7-17)20-8-2-3-14(20)15(21)19-13-4-9-23-10-5-13;/h13-14H,2-12H2,1H3,(H,18,22)(H,19,21);1H/t14-;/m0./s1.
What are the key properties of (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(methylcarbamoyl)oxan-4-yl]-N-(oxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 127021206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).