tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid

C9H19NO3 — CID 87319200

IUPACtert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
SMILESC[C@H](O)CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-7(11)5-6-10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyIEPCWZGJCIFBOP-ZETCQYMHSA-N
MW189.25 g/mol
LogP1.54
Rot. Bonds3

About tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid

tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid (PubChem CID 87319200) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
PubChem CID87319200
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Nametert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
SMILESC[C@H](O)CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H19NO3/c1-7(11)5-6-10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyIEPCWZGJCIFBOP-ZETCQYMHSA-N
XLogP1.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-aminobutyl]-tert-butylcarbamic acid
CID 97170377
tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
2-aminooxyethyl(tert-butyl)carbamic acid
CID 86619024
tert-butyl-[2-(methylamino)ethyl]carbamic acid;hydrochloride
CID 71651161
(3-amino-2-hydroxypropyl)-tert-butylcarbamic acid
CID 86619449
tert-butyl-[3-(methylamino)propyl]carbamic acid
CID 118379406
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid
CID 175409845
[(2R)-2-aminopropyl]-tert-butylcarbamic acid
CID 97170149
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
CID 98007656
tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
CID 89421702
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
N-(tert-butylcarbamoyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 113246222

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid (CID 87319200) is tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid is C[C@H](O)CCN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid?
The InChIKey is IEPCWZGJCIFBOP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO3/c1-7(11)5-6-10(8(12)13)9(2,3)4/h7,11H,5-6H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid?
tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid has a molecular weight of 189.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid is sourced from PubChem (CID 87319200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).