CID 89267909

C27H31BClN3O2 — CID 89267909

IUPAC—
SMILES[B]c1ccc(-n2cc(C3CCCN3C(=O)OC(C)(C)C)nc2C(C)(C)c2ccccc2Cl)cc1
InChIInChI=1S/C27H31BClN3O2/c1-26(2,3)34-25(33)31-16-8-11-23(31)22-17-32(19-14-12-18(28)13-15-19)24(30-22)27(4,5)20-9-6-7-10-21(20)29/h6-7,9-10,12-15,17,23H,8,11,16H2,1-5H3
InChIKeyMNAPYKMPUDRSSU-UHFFFAOYSA-N
MW475.83 g/mol
LogP5.72
Rot. Bonds4

About CID 89267909

CID 89267909 (PubChem CID 89267909) has the molecular formula C27H31BClN3O2 and a molecular weight of 475.83 g/mol.

Molecular Properties

Compound NameCID 89267909
PubChem CID89267909
Molecular FormulaC27H31BClN3O2
Molecular Weight475.83 g/mol
Exact Mass475.22
IUPAC Name—
SMILES[B]c1ccc(-n2cc(C3CCCN3C(=O)OC(C)(C)C)nc2C(C)(C)c2ccccc2Cl)cc1
InChIInChI=1S/C27H31BClN3O2/c1-26(2,3)34-25(33)31-16-8-11-23(31)22-17-32(19-14-12-18(28)13-15-19)24(30-22)27(4,5)20-9-6-7-10-21(20)29/h6-7,9-10,12-15,17,23H,8,11,16H2,1-5H3
InChIKeyMNAPYKMPUDRSSU-UHFFFAOYSA-N
XLogP5.72
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.83
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
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tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl (2S)-2-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 158176511
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 89267909?
The IUPAC name of CID 89267909 (CID 89267909) is not available.
What is the SMILES notation for CID 89267909?
The canonical SMILES for CID 89267909 is [B]c1ccc(-n2cc(C3CCCN3C(=O)OC(C)(C)C)nc2C(C)(C)c2ccccc2Cl)cc1.
What is the InChIKey of CID 89267909?
The InChIKey is MNAPYKMPUDRSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BClN3O2/c1-26(2,3)34-25(33)31-16-8-11-23(31)22-17-32(19-14-12-18(28)13-15-19)24(30-22)27(4,5)20-9-6-7-10-21(20)29/h6-7,9-10,12-15,17,23H,8,11,16H2,1-5H3.
What are the key properties of CID 89267909?
CID 89267909 has a molecular weight of 475.83 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89267909 is sourced from PubChem (CID 89267909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).