(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

C18H27N5O4 — CID 68809634

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-17(26)23-12-13(11-14(23)15(24)25)21-7-9-22(10-8-21)16-19-5-4-6-20-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyNRGOGYNWIVJWSC-KBPBESRZSA-N
MW377.45 g/mol
LogP1.06
Rot. Bonds3

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 68809634) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID68809634
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H27N5O4/c1-18(2,3)27-17(26)23-12-13(11-14(23)15(24)25)21-7-9-22(10-8-21)16-19-5-4-6-20-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,25)/t13-,14-/m0/s1
InChIKeyNRGOGYNWIVJWSC-KBPBESRZSA-N
XLogP1.06
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-4-(azetidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 155904953
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118521793
4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123209881
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741
tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67506629
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
(2S,4S)-4-indol-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67506044
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
1-O-tert-butyl 2-O-methyl (4S)-4-pyrrolidin-1-ylpyrrolidine-1,2-dicarboxylate
CID 142867746

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (CID 68809634) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is NRGOGYNWIVJWSC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-18(2,3)27-17(26)23-12-13(11-14(23)15(24)25)21-7-9-22(10-8-21)16-19-5-4-6-20-16/h4-6,13-14H,7-12H2,1-3H3,(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 377.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68809634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).