tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid

C18H24N2O3 — CID 91406667

IUPACtert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)20(17(22)23)15-9-10-19(16(15)21)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyFVUUBMNIFRUDSN-HNNXBMFYSA-N
MW316.40 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid

tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 91406667) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID91406667
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O
InChIInChI=1S/C18H24N2O3/c1-18(2,3)20(17(22)23)15-9-10-19(16(15)21)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1
InChIKeyFVUUBMNIFRUDSN-HNNXBMFYSA-N
XLogP3.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4328626
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4690086
N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 16195172
1-Cyclopentyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 6463480
Tert-butyl 2-[(3,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2968840
2-(9H-fluoren-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 17394002
N-(3,4-dimethylphenyl)-2-methyl-1-propanoylpyrrolidine-2-carboxamide
CID 49790327
N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 3574218
1-(3,4-Dimethylphenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 2732619
2-Pyrrolidinone, 3-pyrrolidino-1-(p-tolyl)-
CID 110771
(1,3'-Bipyrrolidine)-2,2',5,5'-tetrone, 1'-(3,4-dimethylphenyl)-
CID 3053144
1-butanoyl-N-(3,4-dimethylphenyl)-2-methylpyrrolidine-2-carboxamide
CID 49790445

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid (CID 91406667) is tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCN(c2ccc3c(c2)CCC3)C1=O.
What is the InChIKey of tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is FVUUBMNIFRUDSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)20(17(22)23)15-9-10-19(16(15)21)14-8-7-12-5-4-6-13(12)11-14/h7-8,11,15H,4-6,9-10H2,1-3H3,(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 316.40 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 91406667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).