tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate

C21H33N3O2 — CID 174086038

IUPACtert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc3c(c2)CC[C@H](N)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O2/c1-5-18-14-23(10-11-24(18)20(25)26-21(2,3)4)19-9-7-15-12-17(22)8-6-16(15)13-19/h7,9,13,17-18H,5-6,8,10-12,14,22H2,1-4H3/t17-,18+/m0/s1
InChIKeyDPUMNHZXCRDOEQ-ZWKOTPCHSA-N
MW359.51 g/mol
LogP3.34
Rot. Bonds2

About tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate (PubChem CID 174086038) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
PubChem CID174086038
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nametert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc3c(c2)CC[C@H](N)C3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O2/c1-5-18-14-23(10-11-24(18)20(25)26-21(2,3)4)19-9-7-15-12-17(22)8-6-16(15)13-19/h7,9,13,17-18H,5-6,8,10-12,14,22H2,1-4H3/t17-,18+/m0/s1
InChIKeyDPUMNHZXCRDOEQ-ZWKOTPCHSA-N
XLogP3.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-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 (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381
tert-butyl 4-(6-amino-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
CID 142528304
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate
CID 178116179
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate (CID 174086038) is tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CN(c2ccc3c(c2)CC[C@H](N)C3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate?
The InChIKey is DPUMNHZXCRDOEQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-5-18-14-23(10-11-24(18)20(25)26-21(2,3)4)19-9-7-15-12-17(22)8-6-16(15)13-19/h7,9,13,17-18H,5-6,8,10-12,14,22H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 174086038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).