tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate

C14H27N3O4 — CID 106171656

IUPACtert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCC(O)C(N)=O)CC1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-10-6-4-9(5-7-10)16-8-11(18)12(15)19/h9-11,16,18H,4-8H2,1-3H3,(H2,15,19)(H,17,20)
InChIKeyKOQIRENWBATITR-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.26
Rot. Bonds5

About tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate (PubChem CID 106171656) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate
PubChem CID106171656
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCC(O)C(N)=O)CC1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-10-6-4-9(5-7-10)16-8-11(18)12(15)19/h9-11,16,18H,4-8H2,1-3H3,(H2,15,19)(H,17,20)
InChIKeyKOQIRENWBATITR-UHFFFAOYSA-N
XLogP0.26
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclopentyl]carbamate
CID 106171027
tert-butyl N-[4-(2-ethylbutylamino)cyclohexyl]carbamate
CID 115756939
tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
CID 106172140
tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
CID 79113684
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833
tert-butyl N-[4-(1,3-dihydroxypropan-2-yl)cyclohexyl]carbamate
CID 176824150
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
(4-aminocyclohexyl)methanol;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;hydrochloride
CID 159376194
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-[4-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 103715573

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate (CID 106171656) is tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCC(O)C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate?
The InChIKey is KOQIRENWBATITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-10-6-4-9(5-7-10)16-8-11(18)12(15)19/h9-11,16,18H,4-8H2,1-3H3,(H2,15,19)(H,17,20).
What are the key properties of tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate has a molecular weight of 301.39 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 106171656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).