tert-butyl N-(7-hydroxyheptan-3-yl)carbamate

C12H25NO3 — CID 142913941

IUPACtert-butyl N-(7-hydroxyheptan-3-yl)carbamate
SMILESCCC(CCCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyUZIFXTMEBGVUQP-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl N-(7-hydroxyheptan-3-yl)carbamate

tert-butyl N-(7-hydroxyheptan-3-yl)carbamate (PubChem CID 142913941) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-(7-hydroxyheptan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-hydroxyheptan-3-yl)carbamate
PubChem CID142913941
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-(7-hydroxyheptan-3-yl)carbamate
SMILESCCC(CCCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyUZIFXTMEBGVUQP-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate;iodomethane;methyl 5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 142913940
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
tert-butyl N-[(2S)-1-fluoro-4-hydroxybutan-2-yl]carbamate
CID 93002503
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate (CID 142913941) is tert-butyl N-(7-hydroxyheptan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate is CCC(CCCCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate?
The InChIKey is UZIFXTMEBGVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-5-10(8-6-7-9-14)13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(7-hydroxyheptan-3-yl)carbamate?
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-hydroxyheptan-3-yl)carbamate is sourced from PubChem (CID 142913941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).