tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

C16H30N2O5 — CID 66600456

IUPACtert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-15(2,3)22-13(20)17-8-11-7-12(10-19)18(9-11)14(21)23-16(4,5)6/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyRNALIZXQIXFTGD-RYUDHWBXSA-N
MW330.43 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66600456) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66600456
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O5/c1-15(2,3)22-13(20)17-8-11-7-12(10-19)18(9-11)14(21)23-16(4,5)6/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-,12-/m0/s1
InChIKeyRNALIZXQIXFTGD-RYUDHWBXSA-N
XLogP2.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate (CID 66600456) is tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RNALIZXQIXFTGD-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-15(2,3)22-13(20)17-8-11-7-12(10-19)18(9-11)14(21)23-16(4,5)6/h11-12,19H,7-10H2,1-6H3,(H,17,20)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).