tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate

C16H32N2O3 — CID 67188506

IUPACtert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(N)C[C@@H](O)C1CCCCCC1
InChIInChI=1S/C16H32N2O3/c1-16(2,3)21-15(20)18(4)14(17)11-13(19)12-9-7-5-6-8-10-12/h12-14,19H,5-11,17H2,1-4H3/t13-,14?/m1/s1
InChIKeyUOIUGNSLUARWQV-KWCCSABGSA-N
MW300.44 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate (PubChem CID 67188506) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate
PubChem CID67188506
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C(N)C[C@@H](O)C1CCCCCC1
InChIInChI=1S/C16H32N2O3/c1-16(2,3)21-15(20)18(4)14(17)11-13(19)12-9-7-5-6-8-10-12/h12-14,19H,5-11,17H2,1-4H3/t13-,14?/m1/s1
InChIKeyUOIUGNSLUARWQV-KWCCSABGSA-N
XLogP2.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)-N-methylcarbamate
CID 116861117
tert-butyl N-[cyclohexyl(tributylstannyl)methyl]-N-methylcarbamate
CID 15164410
tert-butyl N-[(2R)-1-amino-3-cyclopropylpropan-2-yl]-N-methylcarbamate
CID 169096210
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440
(2R)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66702283
(2S)-4-cyclopentyl-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66921346
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
3-cyclobutyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 116861122
tert-butyl 2-amino-3-cyclohexylpropanoate
CID 20814860
tert-butyl N-[2-(1-cyclohexylethylamino)ethyl]-N-methylcarbamate
CID 103729545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate (CID 67188506) is tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C(N)C[C@@H](O)C1CCCCCC1.
What is the InChIKey of tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate?
The InChIKey is UOIUGNSLUARWQV-KWCCSABGSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-16(2,3)21-15(20)18(4)14(17)11-13(19)12-9-7-5-6-8-10-12/h12-14,19H,5-11,17H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate has a molecular weight of 300.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-amino-3-cycloheptyl-3-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 67188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).