tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride

C12H27ClN2O2 — CID 167718807

IUPACtert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
SMILESC[C@H](CCCCCN)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H26N2O2.ClH/c1-10(8-6-5-7-9-13)14-11(15)16-12(2,3)4;/h10H,5-9,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyQPESTCASUMVTIA-HNCPQSOCSA-N
MW266.81 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride

tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride (PubChem CID 167718807) has the molecular formula C12H27ClN2O2 and a molecular weight of 266.81 g/mol. Its IUPAC name is tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
PubChem CID167718807
Molecular FormulaC12H27ClN2O2
Molecular Weight266.81 g/mol
Exact Mass266.18
IUPAC Nametert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
SMILESC[C@H](CCCCCN)NC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C12H26N2O2.ClH/c1-10(8-6-5-7-9-13)14-11(15)16-12(2,3)4;/h10H,5-9,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1
InChIKeyQPESTCASUMVTIA-HNCPQSOCSA-N
XLogP2.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
CID 129251458
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl N-[(3S)-7-amino-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamate
CID 58979688
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride (CID 167718807) is tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride is C[C@H](CCCCCN)NC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride?
The InChIKey is QPESTCASUMVTIA-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H26N2O2.ClH/c1-10(8-6-5-7-9-13)14-11(15)16-12(2,3)4;/h10H,5-9,13H2,1-4H3,(H,14,15);1H/t10-;/m1./s1.
What are the key properties of tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride?
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride has a molecular weight of 266.81 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 167718807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).