tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate

C18H29NO4 — CID 124862767

IUPACtert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H](CNC(=O)C2[C@H]3CCC[C@@H]23)[C@@H](O)C1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(22)10-7-11(14(20)8-10)9-19-16(21)15-12-5-4-6-13(12)15/h10-15,20H,4-9H2,1-3H3,(H,19,21)/t10-,11+,12-,13+,14-,15?/m0/s1
InChIKeyOMYNYEGZRMXXFX-LDVAGVGHSA-N
MW323.43 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate

tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 124862767) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID124862767
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H](CNC(=O)C2[C@H]3CCC[C@@H]23)[C@@H](O)C1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(22)10-7-11(14(20)8-10)9-19-16(21)15-12-5-4-6-13(12)15/h10-15,20H,4-9H2,1-3H3,(H,19,21)/t10-,11+,12-,13+,14-,15?/m0/s1
InChIKeyOMYNYEGZRMXXFX-LDVAGVGHSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,4S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentane-1-carboxylate
CID 178203019
tert-butyl (1R,3R,4S)-3-hydroxy-4-[[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]methyl]cyclopentane-1-carboxylate
CID 124863170
N-[(2-hydroxycyclopentyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79208729
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl 3-[[[2-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
CID 119038010
trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
CID 155327795
N-[[2-(chloromethyl)cyclopentyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 114306831
N-ethylbicyclo[3.1.0]hexane-6-carboxamide
CID 79600194
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
N-prop-2-ynylbicyclo[4.1.0]heptane-7-carboxamide
CID 79139027

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate (CID 124862767) is tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H](CNC(=O)C2[C@H]3CCC[C@@H]23)[C@@H](O)C1.
What is the InChIKey of tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is OMYNYEGZRMXXFX-LDVAGVGHSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(22)10-7-11(14(20)8-10)9-19-16(21)15-12-5-4-6-13(12)15/h10-15,20H,4-9H2,1-3H3,(H,19,21)/t10-,11+,12-,13+,14-,15?/m0/s1.
What are the key properties of tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate?
tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 124862767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).