tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate

C14H19ClN2O5S — CID 69042968

IUPACtert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CC(O)C(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H19ClN2O5S/c1-14(2,3)21-13(20)22-17-6-8(9(18)7-17)16-12(19)10-4-5-11(15)23-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyBSCTWTCYEOYUFW-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate

tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate (PubChem CID 69042968) has the molecular formula C14H19ClN2O5S and a molecular weight of 362.84 g/mol. Its IUPAC name is tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
PubChem CID69042968
Molecular FormulaC14H19ClN2O5S
Molecular Weight362.84 g/mol
Exact Mass362.07
IUPAC Nametert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CC(O)C(NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C14H19ClN2O5S/c1-14(2,3)21-13(20)22-17-6-8(9(18)7-17)16-12(19)10-4-5-11(15)23-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyBSCTWTCYEOYUFW-UHFFFAOYSA-N
XLogP2.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate (CID 69042968) is tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CC(O)C(NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate?
The InChIKey is BSCTWTCYEOYUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O5S/c1-14(2,3)21-13(20)22-17-6-8(9(18)7-17)16-12(19)10-4-5-11(15)23-10/h4-5,8-9,18H,6-7H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate?
tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate has a molecular weight of 362.84 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[(5-chlorothiophene-2-carbonyl)amino]-4-hydroxypyrrolidin-1-yl] carbonate is sourced from PubChem (CID 69042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).