tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate

C12H23NO4 — CID 75406863

IUPACtert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCO
InChIInChI=1S/C12H23NO4/c1-9(10(15)7-5-6-8-14)13-11(16)17-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-/m0/s1
InChIKeyYIPQLMVYESUPQD-VIFPVBQESA-N
MW245.32 g/mol
LogP1.63
Rot. Bonds6

About tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate

tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate (PubChem CID 75406863) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
PubChem CID75406863
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCO
InChIInChI=1S/C12H23NO4/c1-9(10(15)7-5-6-8-14)13-11(16)17-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-/m0/s1
InChIKeyYIPQLMVYESUPQD-VIFPVBQESA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
CID 75406864
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(2S)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 87458449
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
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
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate (CID 75406863) is tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)CCCCO.
What is the InChIKey of tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate?
The InChIKey is YIPQLMVYESUPQD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-9(10(15)7-5-6-8-14)13-11(16)17-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,13,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate?
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate is sourced from PubChem (CID 75406863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).