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

C9H14NO4- — CID 86629544

IUPACN-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCOC1=O
InChIInChI=1S/C9H15NO4/c1-9(2,3)10(8(12)13)6-4-5-14-7(6)11/h6H,4-5H2,1-3H3,(H,12,13)/p-1/t6-/m0/s1
InChIKeyHNIVHNKHDSKESP-LURJTMIESA-M
MW200.21 g/mol
LogP-0.25
Rot. Bonds1

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

N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate (PubChem CID 86629544) has the molecular formula C9H14NO4- and a molecular weight of 200.21 g/mol. Its IUPAC name is N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
PubChem CID86629544
Molecular FormulaC9H14NO4-
Molecular Weight200.21 g/mol
Exact Mass200.09
IUPAC NameN-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])[C@H]1CCOC1=O
InChIInChI=1S/C9H15NO4/c1-9(2,3)10(8(12)13)6-4-5-14-7(6)11/h6H,4-5H2,1-3H3,(H,12,13)/p-1/t6-/m0/s1
InChIKeyHNIVHNKHDSKESP-LURJTMIESA-M
XLogP-0.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The IUPAC name of N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate (CID 86629544) is N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The canonical SMILES for N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate is CC(C)(C)N(C(=O)[O-])[C@H]1CCOC1=O.
What is the InChIKey of N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The InChIKey is HNIVHNKHDSKESP-LURJTMIESA-M. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)10(8(12)13)6-4-5-14-7(6)11/h6H,4-5H2,1-3H3,(H,12,13)/p-1/t6-/m0/s1.
What are the key properties of N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate has a molecular weight of 200.21 g/mol, XLogP of -0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3S)-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 86629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).