(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide

C18H27N3O4 — CID 120801472

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1
InChIInChI=1S/C18H27N3O4/c1-23-15-7-13(8-16(9-15)24-2)21-6-5-12(11-21)20-18(22)17-4-3-14(10-19)25-17/h7-9,12,14,17H,3-6,10-11,19H2,1-2H3,(H,20,22)/t12?,14-,17+/m1/s1
InChIKeyIZISPPYPQNYRON-CQMOFONCSA-N
MW349.43 g/mol
LogP0.90
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide (PubChem CID 120801472) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
PubChem CID120801472
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
SMILESCOc1cc(OC)cc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1
InChIInChI=1S/C18H27N3O4/c1-23-15-7-13(8-16(9-15)24-2)21-6-5-12(11-21)20-18(22)17-4-3-14(10-19)25-17/h7-9,12,14,17H,3-6,10-11,19H2,1-2H3,(H,20,22)/t12?,14-,17+/m1/s1
InChIKeyIZISPPYPQNYRON-CQMOFONCSA-N
XLogP0.90
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120799629
(2S,5R)-5-(aminomethyl)-N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120801200
4-amino-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-methoxybutanamide;dihydrochloride
CID 120597456
4-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120942736
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 119899355
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclohexane-1-carboxamide
CID 91644359
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119899338
(2S,5R)-5-(aminomethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]oxolane-2-carboxamide;hydrochloride
CID 120791757
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 71863545
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine
CID 109387015
(2S,5R)-5-(aminomethyl)-N-[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120795888

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide (CID 120801472) is (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide is COc1cc(OC)cc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
The InChIKey is IZISPPYPQNYRON-CQMOFONCSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-23-15-7-13(8-16(9-15)24-2)21-6-5-12(11-21)20-18(22)17-4-3-14(10-19)25-17/h7-9,12,14,17H,3-6,10-11,19H2,1-2H3,(H,20,22)/t12?,14-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 120801472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).