tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate

C17H34N2O3 — CID 107250152

IUPACtert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate
SMILESCCC(CNCC1(CO)CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3/c1-5-14(19-15(21)22-16(2,3)4)11-18-12-17(13-20)9-7-6-8-10-17/h14,18,20H,5-13H2,1-4H3,(H,19,21)
InChIKeySDYPMNHCTHZCFV-UHFFFAOYSA-N
MW314.47 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate (PubChem CID 107250152) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate
PubChem CID107250152
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate
SMILESCCC(CNCC1(CO)CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O3/c1-5-14(19-15(21)22-16(2,3)4)11-18-12-17(13-20)9-7-6-8-10-17/h14,18,20H,5-13H2,1-4H3,(H,19,21)
InChIKeySDYPMNHCTHZCFV-UHFFFAOYSA-N
XLogP2.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[1-(2-cyclohexylethylamino)butan-2-yl]carbamate
CID 107250560
tert-butyl 3-[[1-(hydroxymethyl)cyclohexyl]methylamino]propanoate
CID 103263101
[1-[(2-ethylbutylamino)methyl]cyclohexyl]methanol
CID 112703676
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]cyclopropyl]carbamate
CID 107237595
tert-butyl N-[1-(pentylamino)butan-2-yl]carbamate
CID 107250285
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]cyclopentyl]carbamate
CID 104844803
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245582
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate (CID 107250152) is tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate is CCC(CNCC1(CO)CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate?
The InChIKey is SDYPMNHCTHZCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-5-14(19-15(21)22-16(2,3)4)11-18-12-17(13-20)9-7-6-8-10-17/h14,18,20H,5-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate has a molecular weight of 314.47 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(hydroxymethyl)cyclohexyl]methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).