tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate

C16H31NO3Si — CID 25112436

IUPACtert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-12-9-10-13(11-12)20-21(7,8)16(4,5)6/h9-10,12-13H,11H2,1-8H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyXZKIBXPJNGMUNI-QWHCGFSZSA-N
MW313.51 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate

tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate (PubChem CID 25112436) has the molecular formula C16H31NO3Si and a molecular weight of 313.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
PubChem CID25112436
Molecular FormulaC16H31NO3Si
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Nametert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-12-9-10-13(11-12)20-21(7,8)16(4,5)6/h9-10,12-13H,11H2,1-8H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyXZKIBXPJNGMUNI-QWHCGFSZSA-N
XLogP4.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 3-O-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] propanedioate
CID 75084301
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl N-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.1.0]hexanyl]carbamate
CID 140783948
tert-butyl N-[(1R,4R)-4-(2-hydroxyethyl)cyclopent-2-en-1-yl]carbamate
CID 102483030
(1S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59284760
tert-butyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]-3-oxobutanoate
CID 102220994
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
tert-butyl N-[(1S,4R)-4-(2-methylprop-2-enoyl)cyclopent-2-en-1-yl]carbamate
CID 89271681
tert-butyl N-[(1S,4R)-4-(ethoxymethyl)cyclopent-2-en-1-yl]carbamate
CID 141129683
tert-butyl N-[(1S,4R)-4-[hydroxy(methylsulfonyl)methyl]cyclopent-2-en-1-yl]carbamate
CID 71163238
methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 175910123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate (CID 25112436) is tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate?
The InChIKey is XZKIBXPJNGMUNI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H31NO3Si/c1-15(2,3)19-14(18)17-12-9-10-13(11-12)20-21(7,8)16(4,5)6/h9-10,12-13H,11H2,1-8H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate?
tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate has a molecular weight of 313.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate is sourced from PubChem (CID 25112436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).