tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate

C22H35N3O2 — CID 167242406

IUPACtert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CCCC2)cc1
InChIInChI=1S/C22H35N3O2/c1-17(23)18-7-9-19(10-8-18)22(11-5-6-12-22)25-15-13-24(14-16-25)20(26)27-21(2,3)4/h7-10,17H,5-6,11-16,23H2,1-4H3/t17-/m0/s1
InChIKeyGFNZAUIHWHOXSH-KRWDZBQOSA-N
MW373.54 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate (PubChem CID 167242406) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate
PubChem CID167242406
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nametert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate
SMILESC[C@H](N)c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CCCC2)cc1
InChIInChI=1S/C22H35N3O2/c1-17(23)18-7-9-19(10-8-18)22(11-5-6-12-22)25-15-13-24(14-16-25)20(26)27-21(2,3)4/h7-10,17H,5-6,11-16,23H2,1-4H3/t17-/m0/s1
InChIKeyGFNZAUIHWHOXSH-KRWDZBQOSA-N
XLogP4.03
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)cyclopropyl]piperazine-1-carboxylate
CID 155194530
CID 155710396
CID 155710396
phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734372
phenyl 4-[1-[4-[(1R)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734461
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 9-(azetidin-1-yl)-9-phenyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 67354921
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-[1-(2-methylpropyl)cyclopentyl]piperazine-1-carboxylate
CID 71134902
tert-butyl 4-[2-(4-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
CID 68853407
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate (CID 167242406) is tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate is C[C@H](N)c1ccc(C2(N3CCN(C(=O)OC(C)(C)C)CC3)CCCC2)cc1.
What is the InChIKey of tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate?
The InChIKey is GFNZAUIHWHOXSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-17(23)18-7-9-19(10-8-18)22(11-5-6-12-22)25-15-13-24(14-16-25)20(26)27-21(2,3)4/h7-10,17H,5-6,11-16,23H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate is sourced from PubChem (CID 167242406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).