tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate

C12H21NO4 — CID 58195942

IUPACtert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
SMILESCC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(14)6-7-10(15)9(2)13-11(16)17-12(3,4)5/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyBWKWRWCDAPOFJP-VIFPVBQESA-N
MW243.30 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate

tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate (PubChem CID 58195942) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
PubChem CID58195942
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
SMILESCC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8(14)6-7-10(15)9(2)13-11(16)17-12(3,4)5/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1
InChIKeyBWKWRWCDAPOFJP-VIFPVBQESA-N
XLogP1.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
benzene;tert-butyl N-[(3S)-4,7-dioxooctan-3-yl]carbamate
CID 162117321
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate (CID 58195942) is tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate is CC(=O)CCC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate?
The InChIKey is BWKWRWCDAPOFJP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(14)6-7-10(15)9(2)13-11(16)17-12(3,4)5/h9H,6-7H2,1-5H3,(H,13,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate?
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate is sourced from PubChem (CID 58195942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).