(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate

C16H30ClNO5 — CID 139547496

IUPAC(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate
SMILESCC(C)C(Cl)OC(=O)OC(CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30ClNO5/c1-10(2)12(17)22-14(20)21-11(15(3,4)5)9-18-13(19)23-16(6,7)8/h10-12H,9H2,1-8H3,(H,18,19)
InChIKeyNPOKCJHPAUWRLN-UHFFFAOYSA-N
MW351.87 g/mol
LogP4.30
Rot. Bonds5

About (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate

(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate (PubChem CID 139547496) has the molecular formula C16H30ClNO5 and a molecular weight of 351.87 g/mol. Its IUPAC name is (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate.

Molecular Properties

Compound Name(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate
PubChem CID139547496
Molecular FormulaC16H30ClNO5
Molecular Weight351.87 g/mol
Exact Mass351.18
IUPAC Name(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate
SMILESCC(C)C(Cl)OC(=O)OC(CNC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30ClNO5/c1-10(2)12(17)22-14(20)21-11(15(3,4)5)9-18-13(19)23-16(6,7)8/h10-12H,9H2,1-8H3,(H,18,19)
InChIKeyNPOKCJHPAUWRLN-UHFFFAOYSA-N
XLogP4.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-[(2R)-2-chlorosulfinylpropyl]carbamate
CID 10243434
(2R)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 51777226
tert-butyl N-[(2R)-2-formyl-3-methylbutyl]carbamate
CID 98041193
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 158817898
tert-butyl N-[3,3-dimethyl-2-(methylamino)butyl]carbamate
CID 116861265

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate?
The IUPAC name of (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate (CID 139547496) is (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate.
What is the SMILES notation for (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate?
The canonical SMILES for (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate is CC(C)C(Cl)OC(=O)OC(CNC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate?
The InChIKey is NPOKCJHPAUWRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO5/c1-10(2)12(17)22-14(20)21-11(15(3,4)5)9-18-13(19)23-16(6,7)8/h10-12H,9H2,1-8H3,(H,18,19).
What are the key properties of (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate?
(1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate has a molecular weight of 351.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropyl) [3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] carbonate is sourced from PubChem (CID 139547496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).