tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate

C8H13NO4 — CID 2763194

IUPACtert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC1=O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyHRJDEHQWXAPGBG-YFKPBYRVSA-N
MW187.19 g/mol
LogP0.44
Rot. Bonds1

About tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate

tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate (PubChem CID 2763194) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
PubChem CID2763194
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nametert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC1=O
InChIInChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1
InChIKeyHRJDEHQWXAPGBG-YFKPBYRVSA-N
XLogP0.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[tert-butoxycarbonyl]-L-serine
CID 98766
N-Boc-D-serine methyl ester
CID 377723
Diethyl 2-((tert-butoxycarbonyl)amino)malonate
CID 382219
N-Boc-L-serine methyl ester
CID 7019177
(R)-tert-Butyl (2-oxooxetan-3-yl)carbamate
CID 11137856
tert-Butyl ((2S,3R)-2-methyl-4-oxooxetan-3-yl)carbamate
CID 46899796
tert-butyl N-[(2S,3S)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 57523551
(R)-2-tert-butoxycarbonylamino-3-hydroxy propionic acid
CID 637603
(2S)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 7017896
2-((tert-Butoxycarbonyl)amino)-3-hydroxypropanoic acid
CID 294907
tert-Butyl [(2S)-1-ethoxy-3-oxopropan-2-yl]carbamate
CID 44326384
Methyl N-(tert-butoxycarbonyl)serinate
CID 495564

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate (CID 2763194) is tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COC1=O.
What is the InChIKey of tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate?
The InChIKey is HRJDEHQWXAPGBG-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(2,3)13-7(11)9-5-4-12-6(5)10/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate?
tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate has a molecular weight of 187.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 2763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).