CID 163263696

C21H31N4O5Si — CID 163263696

IUPAC—
SMILESCC(C(=O)NN)C1CC[C@@]([Si])(NC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N4O5Si/c1-14(17(26)24-22)16-10-11-21(31,13-25(16)19(28)30-20(2,3)4)23-18(27)29-12-15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3,(H,23,27)(H,24,26)/t14?,16?,21-/m0/s1
InChIKeyJNEFRTGGXPONPA-LGHNAOJLSA-N
MW447.59 g/mol
LogP1.80
Rot. Bonds5

About CID 163263696

CID 163263696 (PubChem CID 163263696) has the molecular formula C21H31N4O5Si and a molecular weight of 447.59 g/mol.

Molecular Properties

Compound NameCID 163263696
PubChem CID163263696
Molecular FormulaC21H31N4O5Si
Molecular Weight447.59 g/mol
Exact Mass447.21
IUPAC Name—
SMILESCC(C(=O)NN)C1CC[C@@]([Si])(NC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N4O5Si/c1-14(17(26)24-22)16-10-11-21(31,13-25(16)19(28)30-20(2,3)4)23-18(27)29-12-15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3,(H,23,27)(H,24,26)/t14?,16?,21-/m0/s1
InChIKeyJNEFRTGGXPONPA-LGHNAOJLSA-N
XLogP1.80
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1-(sulfanylmethyl)cyclohexyl]carbamate
CID 87666743
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261

Frequently Asked Questions

What is the IUPAC name of CID 163263696?
The IUPAC name of CID 163263696 (CID 163263696) is not available.
What is the SMILES notation for CID 163263696?
The canonical SMILES for CID 163263696 is CC(C(=O)NN)C1CC[C@@]([Si])(NC(=O)OCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of CID 163263696?
The InChIKey is JNEFRTGGXPONPA-LGHNAOJLSA-N. The full InChI is InChI=1S/C21H31N4O5Si/c1-14(17(26)24-22)16-10-11-21(31,13-25(16)19(28)30-20(2,3)4)23-18(27)29-12-15-8-6-5-7-9-15/h5-9,14,16H,10-13,22H2,1-4H3,(H,23,27)(H,24,26)/t14?,16?,21-/m0/s1.
What are the key properties of CID 163263696?
CID 163263696 has a molecular weight of 447.59 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163263696 is sourced from PubChem (CID 163263696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).