tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate

C18H26N2O5 — CID 97071931

IUPACtert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOc1cccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)c1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-10-14(15(11-20)24-5)19-16(21)12-7-6-8-13(9-12)23-4/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyDFYKPNMDKPFWRY-CABCVRRESA-N
MW350.42 g/mol
LogP2.06
Rot. Bonds4

About tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 97071931) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID97071931
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOc1cccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)c1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-10-14(15(11-20)24-5)19-16(21)12-7-6-8-13(9-12)23-4/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyDFYKPNMDKPFWRY-CABCVRRESA-N
XLogP2.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 166341629
tert-butyl 3-[[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575995
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
N-(2-tert-butylcyclohexyl)-3-methoxybenzamide
CID 17146888
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl 3-[(3-aminobenzoyl)amino]azetidine-1-carboxylate
CID 89028394
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
N-cyclopropyl-3-methoxybenzamide
CID 900156
3-methoxy-N-(4-methylpyrrolidin-3-yl)benzamide
CID 113457504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate (CID 97071931) is tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate is COc1cccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2OC)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is DFYKPNMDKPFWRY-CABCVRRESA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-10-14(15(11-20)24-5)19-16(21)12-7-6-8-13(9-12)23-4/h6-9,14-15H,10-11H2,1-5H3,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97071931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).