tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate

C16H30N2O4 — CID 54412999

IUPACtert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C16H30N2O4/c1-7-8-9-12(10-13(19)22-16(3,4)5)15(21)18-11(2)14(20)17-6/h11-12H,7-10H2,1-6H3,(H,17,20)(H,18,21)/t11?,12-/m1/s1
InChIKeyVVLMJVKGKXDMKA-PIJUOVFKSA-N
MW314.43 g/mol
LogP1.78
Rot. Bonds8

About tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate

tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate (PubChem CID 54412999) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
PubChem CID54412999
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
SMILESCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC
InChIInChI=1S/C16H30N2O4/c1-7-8-9-12(10-13(19)22-16(3,4)5)15(21)18-11(2)14(20)17-6/h11-12H,7-10H2,1-6H3,(H,17,20)(H,18,21)/t11?,12-/m1/s1
InChIKeyVVLMJVKGKXDMKA-PIJUOVFKSA-N
XLogP1.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]hexanamide
CID 61467506
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749878
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 5-methyl-3-oxononanoate
CID 57036646
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
CID 60730983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The IUPAC name of tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate (CID 54412999) is tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The canonical SMILES for tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate is CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC.
What is the InChIKey of tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
The InChIKey is VVLMJVKGKXDMKA-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-7-8-9-12(10-13(19)22-16(3,4)5)15(21)18-11(2)14(20)17-6/h11-12H,7-10H2,1-6H3,(H,17,20)(H,18,21)/t11?,12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate?
tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate has a molecular weight of 314.43 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate is sourced from PubChem (CID 54412999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).