tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate

C16H31N3O2 — CID 58235974

IUPACtert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCN1CCN([C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)17-13-6-5-7-14(12-13)19-10-8-18(4)9-11-19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyLGIFAWGAICSFKV-KBPBESRZSA-N
MW297.44 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate (PubChem CID 58235974) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate
PubChem CID58235974
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCN1CCN([C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)17-13-6-5-7-14(12-13)19-10-8-18(4)9-11-19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyLGIFAWGAICSFKV-KBPBESRZSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate (CID 58235974) is tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate is CN1CCN([C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate?
The InChIKey is LGIFAWGAICSFKV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)17-13-6-5-7-14(12-13)19-10-8-18(4)9-11-19/h13-14H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate has a molecular weight of 297.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 58235974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).