tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate

C27H32N2O4 — CID 131726063

IUPACtert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H32N2O4/c1-5-32-25(30)23-17-28(15-19-11-7-6-8-12-19)16-21(23)22-18-29(26(31)33-27(2,3)4)24-14-10-9-13-20(22)24/h6-14,18,21,23H,5,15-17H2,1-4H3/t21-,23+/m0/s1
InChIKeyOISBDSPIZAFLNX-JTHBVZDNSA-N
MW448.56 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate

tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate (PubChem CID 131726063) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
PubChem CID131726063
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Nametert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C27H32N2O4/c1-5-32-25(30)23-17-28(15-19-11-7-6-8-12-19)16-21(23)22-18-29(26(31)33-27(2,3)4)24-14-10-9-13-20(22)24/h6-14,18,21,23H,5,15-17H2,1-4H3/t21-,23+/m0/s1
InChIKeyOISBDSPIZAFLNX-JTHBVZDNSA-N
XLogP5.20
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl (3S,4R)-4-[4-(benzhydrylideneamino)thiophen-3-yl]-1-benzylpyrrolidine-3-carboxylate
CID 165145801
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
trans-1-O'-benzyl 1-O-methyl (1S,2R)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]cyclopropane-1,1-dicarboxylate
CID 10575489
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate (CID 131726063) is tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate?
The InChIKey is OISBDSPIZAFLNX-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-32-25(30)23-17-28(15-19-11-7-6-8-12-19)16-21(23)22-18-29(26(31)33-27(2,3)4)24-14-10-9-13-20(22)24/h6-14,18,21,23H,5,15-17H2,1-4H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate?
tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R,4S)-1-benzyl-4-ethoxycarbonylpyrrolidin-3-yl]indole-1-carboxylate is sourced from PubChem (CID 131726063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).