oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate

C27H37NO8 — CID 44579873

IUPACoxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC1C[C@@H]2CC(C(=O)OC3COC3)C[C@H](C1)C2
InChIInChI=1S/C27H37NO8/c1-27(2,3)36-26(32)28-22(18-7-5-4-6-8-18)23(29)25(31)34-20-12-16-9-17(13-20)11-19(10-16)24(30)35-21-14-33-15-21/h4-8,16-17,19-23,29H,9-15H2,1-3H3,(H,28,32)/t16-,17+,19?,20?,22-,23+/m0/s1
InChIKeyXROLSFIEKRONRS-KVLCSLMHSA-N
MW503.59 g/mol
LogP3.29
Rot. Bonds7

About oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate

oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 44579873) has the molecular formula C27H37NO8 and a molecular weight of 503.59 g/mol. Its IUPAC name is oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate
PubChem CID44579873
Molecular FormulaC27H37NO8
Molecular Weight503.59 g/mol
Exact Mass503.25
IUPAC Nameoxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC1C[C@@H]2CC(C(=O)OC3COC3)C[C@H](C1)C2
InChIInChI=1S/C27H37NO8/c1-27(2,3)36-26(32)28-22(18-7-5-4-6-8-18)23(29)25(31)34-20-12-16-9-17(13-20)11-19(10-16)24(30)35-21-14-33-15-21/h4-8,16-17,19-23,29H,9-15H2,1-3H3,(H,28,32)/t16-,17+,19?,20?,22-,23+/m0/s1
InChIKeyXROLSFIEKRONRS-KVLCSLMHSA-N
XLogP3.29
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(3S,4S)-4-[amino(phenyl)methyl]oxolan-3-yl]carbamate
CID 138014700
benzyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 91755272
[(3S)-1-methylpyrrolidin-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 118135582
methyl 3-(3-aminophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74420495
(1S,2R)-1-amino-1-phenylpropan-2-ol;tert-butyl N-[(1S,2R)-2-hydroxy-1-phenylpropyl]carbamate
CID 157326736
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate (CID 44579873) is oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)OC1C[C@@H]2CC(C(=O)OC3COC3)C[C@H](C1)C2.
What is the InChIKey of oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is XROLSFIEKRONRS-KVLCSLMHSA-N. The full InChI is InChI=1S/C27H37NO8/c1-27(2,3)36-26(32)28-22(18-7-5-4-6-8-18)23(29)25(31)34-20-12-16-9-17(13-20)11-19(10-16)24(30)35-21-14-33-15-21/h4-8,16-17,19-23,29H,9-15H2,1-3H3,(H,28,32)/t16-,17+,19?,20?,22-,23+/m0/s1.
What are the key properties of oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate?
oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 503.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl (1R,5S)-7-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxybicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 44579873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).