tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate

C21H28N4O3 — CID 124677403

IUPACtert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate
SMILESCc1[nH]c(-c2ccccc2N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C(N)=O
InChIInChI=1S/C21H28N4O3/c1-13-16(19(22)26)11-18(23-13)15-7-5-6-8-17(15)24-14-9-10-25(12-14)20(27)28-21(2,3)4/h5-8,11,14,23-24H,9-10,12H2,1-4H3,(H2,22,26)/t14-/m1/s1
InChIKeyXIYCIDCRZGECPK-CQSZACIVSA-N
MW384.48 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate (PubChem CID 124677403) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate
PubChem CID124677403
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate
SMILESCc1[nH]c(-c2ccccc2N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C(N)=O
InChIInChI=1S/C21H28N4O3/c1-13-16(19(22)26)11-18(23-13)15-7-5-6-8-17(15)24-14-9-10-25(12-14)20(27)28-21(2,3)4/h5-8,11,14,23-24H,9-10,12H2,1-4H3,(H2,22,26)/t14-/m1/s1
InChIKeyXIYCIDCRZGECPK-CQSZACIVSA-N
XLogP3.51
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]piperidine-1-carboxylate
CID 90413447
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tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
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tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate (CID 124677403) is tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate is Cc1[nH]c(-c2ccccc2N[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C(N)=O.
What is the InChIKey of tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate?
The InChIKey is XIYCIDCRZGECPK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-16(19(22)26)11-18(23-13)15-7-5-6-8-17(15)24-14-9-10-25(12-14)20(27)28-21(2,3)4/h5-8,11,14,23-24H,9-10,12H2,1-4H3,(H2,22,26)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-(4-carbamoyl-5-methyl-1H-pyrrol-2-yl)anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 124677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).