(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide

C23H35N3O6 — CID 97479082

IUPAC(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O6/c1-23(2,3)24-22(28)26-13-16(17(14-26)21(27)25-7-9-32-10-8-25)15-11-18(29-4)20(31-6)19(12-15)30-5/h11-12,16-17H,7-10,13-14H2,1-6H3,(H,24,28)/t16-,17+/m0/s1
InChIKeyCKJLSNXRLRHQGN-DLBZAZTESA-N
MW449.55 g/mol
LogP2.09
Rot. Bonds5

About (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide

(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 97479082) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID97479082
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Name(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)N2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O6/c1-23(2,3)24-22(28)26-13-16(17(14-26)21(27)25-7-9-32-10-8-25)15-11-18(29-4)20(31-6)19(12-15)30-5/h11-12,16-17H,7-10,13-14H2,1-6H3,(H,24,28)/t16-,17+/m0/s1
InChIKeyCKJLSNXRLRHQGN-DLBZAZTESA-N
XLogP2.09
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide (CID 97479082) is (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide is COc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)N2CCOCC2)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is CKJLSNXRLRHQGN-DLBZAZTESA-N. The full InChI is InChI=1S/C23H35N3O6/c1-23(2,3)24-22(28)26-13-16(17(14-26)21(27)25-7-9-32-10-8-25)15-11-18(29-4)20(31-6)19(12-15)30-5/h11-12,16-17H,7-10,13-14H2,1-6H3,(H,24,28)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide?
(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97479082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).