tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

C27H41N3O4 — CID 138734674

IUPACtert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc3c(c2)CCN3)CC1
InChIInChI=1S/C27H41N3O4/c1-26(2,3)33-24(31)29-13-10-18(11-14-29)17-30(25(32)34-27(4,5)6)23-16-21(23)19-7-8-22-20(15-19)9-12-28-22/h7-8,15,18,21,23,28H,9-14,16-17H2,1-6H3/t21-,23+/m0/s1
InChIKeyOXEVYRQBNQNQQH-JTHBVZDNSA-N
MW471.64 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 138734674) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID138734674
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc3c(c2)CCN3)CC1
InChIInChI=1S/C27H41N3O4/c1-26(2,3)33-24(31)29-13-10-18(11-14-29)17-30(25(32)34-27(4,5)6)23-16-21(23)19-7-8-22-20(15-19)9-12-28-22/h7-8,15,18,21,23,28H,9-14,16-17H2,1-6H3/t21-,23+/m0/s1
InChIKeyOXEVYRQBNQNQQH-JTHBVZDNSA-N
XLogP5.39
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[[2-(4-cyclopropylphenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 175208090
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]benzoic acid
CID 118304869
tert-butyl N-(azetidin-3-ylmethyl)-N-[(2S)-2-phenylcyclopropyl]carbamate
CID 130199105
3-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]-4-methylbenzoic acid
CID 118304283
methyl 2-[4-[[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 155162638
tert-butyl 3-[[[1-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]pyrrolidine-1-carboxylate
CID 155266096
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743704
methyl 2-[4-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]acetate
CID 129098198
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 51131918
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (CID 138734674) is tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc3c(c2)CCN3)CC1.
What is the InChIKey of tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is OXEVYRQBNQNQQH-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-26(2,3)33-24(31)29-13-10-18(11-14-29)17-30(25(32)34-27(4,5)6)23-16-21(23)19-7-8-22-20(15-19)9-12-28-22/h7-8,15,18,21,23,28H,9-14,16-17H2,1-6H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1R,2S)-2-(2,3-dihydro-1H-indol-5-yl)cyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138734674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).