tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one

C19H27ClN2O3 — CID 172697585

IUPACtert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
SMILESCC(C)(C)OC(N)=O.O=C1CCCN1[C@@H]1CCCc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO.C5H11NO2/c15-11-7-6-10-3-1-4-13(12(10)9-11)16-8-2-5-14(16)17;1-5(2,3)8-4(6)7/h6-7,9,13H,1-5,8H2;1-3H3,(H2,6,7)/t13-;/m1./s1
InChIKeyCNIHLLMFTRSHDO-BTQNPOSSSA-N
MW366.89 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one

tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one (PubChem CID 172697585) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nametert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
PubChem CID172697585
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Nametert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
SMILESCC(C)(C)OC(N)=O.O=C1CCCN1[C@@H]1CCCc2ccc(Cl)cc21
InChIInChI=1S/C14H16ClNO.C5H11NO2/c15-11-7-6-10-3-1-4-13(12(10)9-11)16-8-2-5-14(16)17;1-5(2,3)8-4(6)7/h6-7,9,13H,1-5,8H2;1-3H3,(H2,6,7)/t13-;/m1./s1
InChIKeyCNIHLLMFTRSHDO-BTQNPOSSSA-N
XLogP4.22
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The IUPAC name of tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one (CID 172697585) is tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one.
What is the SMILES notation for tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The canonical SMILES for tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one is CC(C)(C)OC(N)=O.O=C1CCCN1[C@@H]1CCCc2ccc(Cl)cc21.
What is the InChIKey of tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
The InChIKey is CNIHLLMFTRSHDO-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H16ClNO.C5H11NO2/c15-11-7-6-10-3-1-4-13(12(10)9-11)16-8-2-5-14(16)17;1-5(2,3)8-4(6)7/h6-7,9,13H,1-5,8H2;1-3H3,(H2,6,7)/t13-;/m1./s1.
What are the key properties of tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one?
tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one has a molecular weight of 366.89 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;1-[(1R)-7-chloro-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 172697585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).