tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate

C18H36N2O5 — CID 14654443

IUPACtert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
SMILESCOCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN
InChIInChI=1S/C18H36N2O5/c1-18(2,3)25-17(22)20-14(10-13-8-6-5-7-9-13)16(15(21)11-19)24-12-23-4/h13-16,21H,5-12,19H2,1-4H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyNIFYAHMURQULPU-HRCADAONSA-N
MW360.50 g/mol
LogP2.16
Rot. Bonds9

About tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate

tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate (PubChem CID 14654443) has the molecular formula C18H36N2O5 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
PubChem CID14654443
Molecular FormulaC18H36N2O5
Molecular Weight360.50 g/mol
Exact Mass360.26
IUPAC Nametert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate
SMILESCOCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN
InChIInChI=1S/C18H36N2O5/c1-18(2,3)25-17(22)20-14(10-13-8-6-5-7-9-13)16(15(21)11-19)24-12-23-4/h13-16,21H,5-12,19H2,1-4H3,(H,20,22)/t14-,15-,16+/m0/s1
InChIKeyNIFYAHMURQULPU-HRCADAONSA-N
XLogP2.16
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate (CID 14654443) is tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate is COCO[C@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)[C@@H](O)CN.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
The InChIKey is NIFYAHMURQULPU-HRCADAONSA-N. The full InChI is InChI=1S/C18H36N2O5/c1-18(2,3)25-17(22)20-14(10-13-8-6-5-7-9-13)16(15(21)11-19)24-12-23-4/h13-16,21H,5-12,19H2,1-4H3,(H,20,22)/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate has a molecular weight of 360.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-5-amino-1-cyclohexyl-4-hydroxy-3-(methoxymethoxy)pentan-2-yl]carbamate is sourced from PubChem (CID 14654443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).