(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

C23H35N3O5 — CID 93150334

IUPAC(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)NCC2CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O5/c1-23(2,3)25-22(28)26-12-16(17(13-26)21(27)24-11-14-7-8-14)15-9-18(29-4)20(31-6)19(10-15)30-5/h9-10,14,16-17H,7-8,11-13H2,1-6H3,(H,24,27)(H,25,28)/t16-,17+/m0/s1
InChIKeyVWGPEPSCESQRNI-DLBZAZTESA-N
MW433.55 g/mol
LogP2.76
Rot. Bonds7

About (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93150334) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93150334
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCOc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)NCC2CC2)cc(OC)c1OC
InChIInChI=1S/C23H35N3O5/c1-23(2,3)25-22(28)26-12-16(17(13-26)21(27)24-11-14-7-8-14)15-9-18(29-4)20(31-6)19(10-15)30-5/h9-10,14,16-17H,7-8,11-13H2,1-6H3,(H,24,27)(H,25,28)/t16-,17+/m0/s1
InChIKeyVWGPEPSCESQRNI-DLBZAZTESA-N
XLogP2.76
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-tert-butyl-3-(morpholine-4-carbonyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1-carboxamide
CID 97479082
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150349
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479051
(3S,4R)-1-(3,3-dimethylbutanoyl)-N-ethyl-N-methyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150255
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (CID 93150334) is (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is COc1cc([C@@H]2CN(C(=O)NC(C)(C)C)C[C@H]2C(=O)NCC2CC2)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is VWGPEPSCESQRNI-DLBZAZTESA-N. The full InChI is InChI=1S/C23H35N3O5/c1-23(2,3)25-22(28)26-12-16(17(13-26)21(27)24-11-14-7-8-14)15-9-18(29-4)20(31-6)19(10-15)30-5/h9-10,14,16-17H,7-8,11-13H2,1-6H3,(H,24,27)(H,25,28)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 433.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93150334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).