tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C34H52N4O3 — CID 90267436

IUPACtert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C34H52N4O3/c1-34(2,3)41-33(40)37-17-9-16-31(37)32(39)36-30-15-7-6-14-29(30)35-25-21-26-12-8-13-27(22-25)38(26)28-19-23-10-4-5-11-24(18-23)20-28/h6-7,14-15,23-28,31,35H,4-5,8-13,16-22H2,1-3H3,(H,36,39)/t23-,24+,25?,26-,27+,28?,31-/m0/s1
InChIKeyQDVLIDFZZJUVJR-PJCFQVSDSA-N
MW564.82 g/mol
LogP7.18
Rot. Bonds5

About tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 90267436) has the molecular formula C34H52N4O3 and a molecular weight of 564.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID90267436
Molecular FormulaC34H52N4O3
Molecular Weight564.82 g/mol
Exact Mass564.40
IUPAC Nametert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C34H52N4O3/c1-34(2,3)41-33(40)37-17-9-16-31(37)32(39)36-30-15-7-6-14-29(30)35-25-21-26-12-8-13-27(22-25)38(26)28-19-23-10-4-5-11-24(18-23)20-28/h6-7,14-15,23-28,31,35H,4-5,8-13,16-22H2,1-3H3,(H,36,39)/t23-,24+,25?,26-,27+,28?,31-/m0/s1
InChIKeyQDVLIDFZZJUVJR-PJCFQVSDSA-N
XLogP7.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 102192631
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (2R)-2-[(2,3,4-trifluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 94920536
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 90267436) is tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QDVLIDFZZJUVJR-PJCFQVSDSA-N. The full InChI is InChI=1S/C34H52N4O3/c1-34(2,3)41-33(40)37-17-9-16-31(37)32(39)36-30-15-7-6-14-29(30)35-25-21-26-12-8-13-27(22-25)38(26)28-19-23-10-4-5-11-24(18-23)20-28/h6-7,14-15,23-28,31,35H,4-5,8-13,16-22H2,1-3H3,(H,36,39)/t23-,24+,25?,26-,27+,28?,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 564.82 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90267436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).