tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate

C35H52N4O2 — CID 178143436

IUPACtert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC(CNCc1ccccc1)C1CC2C(CCCCN2Cc2ccccc2)N1
InChIInChI=1S/C35H52N4O2/c1-35(2,3)41-34(40)39-22-12-17-30(39)20-19-29(25-36-24-27-13-6-4-7-14-27)32-23-33-31(37-32)18-10-11-21-38(33)26-28-15-8-5-9-16-28/h4-9,13-16,29-33,36-37H,10-12,17-26H2,1-3H3/t29?,30-,31?,32?,33?/m1/s1
InChIKeyWEDRODHBTHXNPD-MNWUWFKBSA-N
MW560.83 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate (PubChem CID 178143436) has the molecular formula C35H52N4O2 and a molecular weight of 560.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate
PubChem CID178143436
Molecular FormulaC35H52N4O2
Molecular Weight560.83 g/mol
Exact Mass560.41
IUPAC Nametert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1CCC(CNCc1ccccc1)C1CC2C(CCCCN2Cc2ccccc2)N1
InChIInChI=1S/C35H52N4O2/c1-35(2,3)41-34(40)39-22-12-17-30(39)20-19-29(25-36-24-27-13-6-4-7-14-27)32-23-33-31(37-32)18-10-11-21-38(33)26-28-15-8-5-9-16-28/h4-9,13-16,29-33,36-37H,10-12,17-26H2,1-3H3/t29?,30-,31?,32?,33?/m1/s1
InChIKeyWEDRODHBTHXNPD-MNWUWFKBSA-N
XLogP6.36
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.83
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzyl-1,2,3,3a,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine-4-carboxylate
CID 175662712
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[5-(4-benzylpiperazin-1-yl)-4-oxopentyl]pyrrolidine-1-carboxylate;sulfane
CID 159716266
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
tert-butyl 2-[(benzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 174824073
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate (CID 178143436) is tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CCC(CNCc1ccccc1)C1CC2C(CCCCN2Cc2ccccc2)N1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate?
The InChIKey is WEDRODHBTHXNPD-MNWUWFKBSA-N. The full InChI is InChI=1S/C35H52N4O2/c1-35(2,3)41-34(40)39-22-12-17-30(39)20-19-29(25-36-24-27-13-6-4-7-14-27)32-23-33-31(37-32)18-10-11-21-38(33)26-28-15-8-5-9-16-28/h4-9,13-16,29-33,36-37H,10-12,17-26H2,1-3H3/t29?,30-,31?,32?,33?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate has a molecular weight of 560.83 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepin-2-yl)-4-(benzylamino)butyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178143436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).