tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate

C21H29N5O5 — CID 123322790

IUPACtert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
SMILESCC(C)[C@](N)(C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O5/c1-13(2)21(23,19(28)31-20(3,4)5)18(27)24-15-8-9-25(12-15)17-7-6-16(26(29)30)10-14(17)11-22/h6-7,10,13,15H,8-9,12,23H2,1-5H3,(H,24,27)/t15-,21-/m0/s1
InChIKeyHGBPYCNQWIRGJV-BTYIYWSLSA-N
MW431.49 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate

tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate (PubChem CID 123322790) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
PubChem CID123322790
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate
SMILESCC(C)[C@](N)(C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29N5O5/c1-13(2)21(23,19(28)31-20(3,4)5)18(27)24-15-8-9-25(12-15)17-7-6-16(26(29)30)10-14(17)11-22/h6-7,10,13,15H,8-9,12,23H2,1-5H3,(H,24,27)/t15-,21-/m0/s1
InChIKeyHGBPYCNQWIRGJV-BTYIYWSLSA-N
XLogP1.86
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate (CID 123322790) is tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate is CC(C)[C@](N)(C(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2C#N)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate?
The InChIKey is HGBPYCNQWIRGJV-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-13(2)21(23,19(28)31-20(3,4)5)18(27)24-15-8-9-25(12-15)17-7-6-16(26(29)30)10-14(17)11-22/h6-7,10,13,15H,8-9,12,23H2,1-5H3,(H,24,27)/t15-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate?
tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate has a molecular weight of 431.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-2-[[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamoyl]-3-methylbutanoate is sourced from PubChem (CID 123322790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).