N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide

C18H27N3O4 — CID 124847105

IUPACN-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@@H](CNC(=O)N3CCCCO3)C2)c1
InChIInChI=1S/C18H27N3O4/c1-23-16-9-15(10-17(11-16)24-2)20-7-5-14(13-20)12-19-18(22)21-6-3-4-8-25-21/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyKCNUYNUMCQQAIE-AWEZNQCLSA-N
MW349.43 g/mol
LogP2.27
Rot. Bonds5

About N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide

N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide (PubChem CID 124847105) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
PubChem CID124847105
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CC[C@@H](CNC(=O)N3CCCCO3)C2)c1
InChIInChI=1S/C18H27N3O4/c1-23-16-9-15(10-17(11-16)24-2)20-7-5-14(13-20)12-19-18(22)21-6-3-4-8-25-21/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,22)/t14-/m0/s1
InChIKeyKCNUYNUMCQQAIE-AWEZNQCLSA-N
XLogP2.27
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-N-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 99848777
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 154750165
1-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119898769
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]morpholine-2-carboxamide;dihydrochloride
CID 119898772
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
(2S)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]butanamide
CID 119898755
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide;dihydrochloride
CID 119898718
N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 136535630
3,3-dicyclopropyl-N-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]prop-2-enamide
CID 94821491
(3R)-3-(hydroxymethyl)-N-[[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 98763526

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide?
The IUPAC name of N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide (CID 124847105) is N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide is COc1cc(OC)cc(N2CC[C@@H](CNC(=O)N3CCCCO3)C2)c1.
What is the InChIKey of N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide?
The InChIKey is KCNUYNUMCQQAIE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-23-16-9-15(10-17(11-16)24-2)20-7-5-14(13-20)12-19-18(22)21-6-3-4-8-25-21/h9-11,14H,3-8,12-13H2,1-2H3,(H,19,22)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide?
N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]oxazinane-2-carboxamide is sourced from PubChem (CID 124847105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).